IngredientID 5486

Liriodendrin

C22H26O8

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 13Links: 27

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5486
Core Entity Id: 9289
Source Entity Count: 1
Preferred Name: Liriodendrin
Name En
Pubchem Id: 100067
Smiles Canonical: C22H26O8
Molecular Formula: C22H26O8
Molecular Weight: 418.4420
Inchikey: FFDULTAFAQRACT-CJCYJTSBSA-N
Inchi: InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC
Cas Id: 21453-69-0
Ob Score: 1.7589
Mol Logp: -1.8464
Num H Donors: 0
Num H Acceptors: 18
Num Rotatable Bonds: 12
Drug Likeness: 0.1190
Polar Surface Area: 254.0000
Molecular Volume: 341.9700
Alogp: -2.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(- )-Lirioresinol B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-Lirioresinol A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(?)-Syringaresinol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

4-[(1R,3As,4R,6As)-4-(4-Hydroxy-3,5-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-2,6-Dimethoxyphenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Eleutheroside E

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Episyringaresinol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Liriodendrin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Syringaresinol Diglucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Syringaresinol Diglucoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-Lirioresinol A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(+)-Suyringaresinol-Di-O-Beta-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(+)-Suyringaresinol-di-O-beta-D-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Suyringaresinol-di-O-beta-D-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(+)-Syringaresinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-suyringaresinol-di-o-beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-suyringaresinol-di-o-beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-syringaresinol-di-o-beta-d-glucosid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-syringaresinol-di-o-beta-d-glucosid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-syringaresinol-di-o-beta-d-glucosid _qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-syringaresinol-di-o-beta-d-glucosid _qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(- )-Lirioresinol B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-Lirioresinol A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-lirioresinol A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(-)-lirioresinol a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(-)-lirioresinol a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(-)-lirioresinol b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(-)-lirioresinol b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(±)-Syringaresinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-[(1R,3As,4R,6As)-4-(4-Hydroxy-3,5-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-2,6-Dimethoxyphenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ACon1_001856

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Acon1_001856

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acon1_001856

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acon1_001856

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Diayangambin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Diayangambin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Diayangambin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Diayangambin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Eleutheroside E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Eleutheroside E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Eleutheroside E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Eleutheroside e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Eleutheroside e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Episyringaresinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Episyringaresinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Episyringaresinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Liriodendrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Liriodendrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Liriodendrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Liriodendrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Syringaresinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Syringaresinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Syringaresinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Syringaresinol Diglucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Syringaresinol Diglucoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Syringaresinol diglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Syringaresinol diglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Syringaresinol diglucoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Syringaresinol diglucoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

diayangambin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

syringaresinol diglucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

syringaresinol diglucoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

了哥王根

Role

TCM_name

Source

TCMBank

Preferred

Name

刺五加

Role

TCM_name

Source

TCMBank

Preferred

Name

厚朴

Role

TCM_name

Source

TCMBank

Preferred

Name

滨柳穿鱼; 杜仲; 肉苁蓉; 刺五加; 棕盔糙苏

Role

TCM_name

Source

TCMBank

Preferred

Name

红藤

Role

TCM_name

Source

TCMBank

Preferred

Name

雷公藤

Role

TCM_name

Source

TCMBank

Preferred

Name

CI WU JIA

Role

TCM_name2

Source

TCMBank

Preferred

Name

LIAO GE WANG GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

LIU CHUAN YU; DU ZHONG; ZONG KUI CAO SU; ROU CONG RONG; CI WU JIA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Indian Stringbush Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Magnolia officinalis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Manyprickle Acanthopanax

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sargentodoxa cuneata

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Tripterygium wilfordii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Yellow Toadflax; Eucommia; Desertliving Cistanche; Manyprickle Acanthopanax

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-.BETA.-D-GLUCOPYRANOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-.BETA.-D-GLUCOPYRANOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Episyringaresinol

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-SYRINGARESINOL 4,4'-DI-O-.BETA.-D-GLUCOPYRANOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

(+)-SYRINGARESINOL 4,4'-DI-O-.BETA.-D-GLUCOPYRANOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-SYRINGARESINOL-DI-.BETA.-D-GLUCOPYRANOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

(+)-SYRINGARESINOL-DI-.BETA.-D-GLUCOPYRANOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Suyringaresinol-di-O-beta-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

(+)-Suyringaresinol-di-O-beta-D-glucoside_qt

Role

alias

Source

TCMBank

Preferred

Name

(+)-syringaresinol-O-β-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

(+)-syringarosinol

Role

alias

Source

TCMBank

Preferred

Name

(+)syringaresinol

Role

alias

Source

TCMBank

Preferred

Name

(+/-)-Syringaresinol

Role

alias

Source

itcmdb_public

Preferred

Name

(- )-lirioresinol B

Role

alias

Source

TCMBank

Preferred

Name

(-)-Lirioresinol B

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Lirioresinol B

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Syringaresinol di-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Syringaresinol di-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-syringaresinol O,O'-bis(beta-D-glucoside)

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-syringaresinol O,O'-bis(beta-D-glucoside)

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3aR,4S,6aR)-1,4-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan

Role

alias

Source

TCMBank

Preferred

Name

(1r,3ar,4r,6ar)-1,4-bis(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan

Role

alias

Source

TCMBank

Preferred

Name

(1r,3ar,4r,6ar)-1,4-bis(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan

Role

alias

Source

itcmdb_public

Preferred

Name

(1r,3ar,4r,6ar)-1,4-bis(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan

Role

alias

Source

HERB_v2

Preferred

Name

(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-(((tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-(((tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

(3R,3aR,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,3aR,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

Role

alias

Source

TCMBank

Preferred

Name

(3R,3aR,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

Role

alias

Source

HERB_v2

Preferred

Name

(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

Role

alias

Source

HERB_v2

Preferred

Name

(7alpha,7'alpha,8alpha,8'alpha)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol

Role

alias

Source

TCMBank

Preferred

Name

(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan

Role

alias

Source

HERB_v2

Preferred

Name

(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan

Role

alias

Source

itcmdb_public

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, ((1R,3AR,4S,6AS)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-

Role

alias

Source

itcmdb_public

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, ((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-

Role

alias

Source

HERB_v2

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, ((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-

Role

alias

Source

itcmdb_public

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, (TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-, (1S-(1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.))-

Role

alias

Source

HERB_v2

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, (TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-, (1S-(1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.))-

Role

alias

Source

itcmdb_public

Preferred

Name

1177-14-6

Role

alias

Source

HERB_v2

Preferred

Name

1177-14-6

Role

alias

Source

itcmdb_public

Preferred

Name

1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1S-(1alpha,3aalpha,4beta,6aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1S-(1alpha,3aalpha,4beta,6aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-,(1R,3aR,4R,6aR)-

Role

alias

Source

TCMBank

Preferred

Name

1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-,(1R,3aR,4R,6aR)-

Role

alias

Source

HERB_v2

Preferred

Name

1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1R,3aR,4R,6aR)-

Role

alias

Source

itcmdb_public

Preferred

Name

21453-68-9

Role

alias

Source

itcmdb_public

Preferred

Name

21453-68-9

Role

alias

Source

HERB_v2

Preferred

Name

21453-68-9

Role

alias

Source

TCMBank

Preferred

Name

21453-69-0

Role

alias

Source

TCMBank

Preferred

Name

21453-71-4

Role

alias

Source

HERB_v2

Preferred

Name

21453-71-4

Role

alias

Source

itcmdb_public

Preferred

Name

24192-64-1

Role

alias

Source

HERB_v2

Preferred

Name

24192-64-1

Role

alias

Source

itcmdb_public

Preferred

Name

39432-56-9

Role

alias

Source

itcmdb_public

Preferred

Name

39432-56-9

Role

alias

Source

HERB_v2

Preferred

Name

4,4'-((1R,3aS,4R,6aS)-Tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxyphenol)

Role

alias

Source

HERB_v2

Preferred

Name

4,4'-((1R,3aS,4R,6aS)-Tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxyphenol)

Role

alias

Source

itcmdb_public

Preferred

Name

4,4'-(Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxyphenol)

Role

alias

Source

itcmdb_public

Preferred

Name

4,4'-(Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxyphenol)

Role

alias

Source

HERB_v2

Preferred

Name

4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(3S,3aS,6S,6aS)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[(3S,3aS,6S,6aS)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

487-35-4

Role

alias

Source

HERB_v2

Preferred

Name

487-35-4

Role

alias

Source

itcmdb_public

Preferred

Name

51152-20-6

Role

alias

Source

itcmdb_public

Preferred

Name

51152-20-6

Role

alias

Source

HERB_v2

Preferred

Name

573-44-4

Role

alias

Source

HERB_v2

Preferred

Name

573-44-4

Role

alias

Source

itcmdb_public

Preferred

Name

6216-81-5

Role

alias

Source

itcmdb_public

Preferred

Name

6216-81-5

Role

alias

Source

HERB_v2

Preferred

Name

66791-77-3

Role

alias

Source

itcmdb_public

Preferred

Name

66791-77-3

Role

alias

Source

HERB_v2

Preferred

Name

8JP2P44H3Z

Role

alias

Source

HERB_v2

Preferred

Name

8JP2P44H3Z

Role

alias

Source

itcmdb_public

Preferred

Name

96038-87-8

Role

alias

Source

HERB_v2

Preferred

Name

96038-87-8

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L4ZYE

Role

alias

Source

TCMBank

Preferred

Name

AC1Q70YI

Role

alias

Source

TCMBank

Preferred

Name

ACon1_001856

Role

alias

Source

TCMBank

Preferred

Name

AKOS037515052

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS037515052

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760384

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760384

Role

alias

Source

itcmdb_public

Preferred

Name

Acanthoside D

Role

alias

Source

HERB_v2

Preferred

Name

Acanthoside D

Role

alias

Source

itcmdb_public

Preferred

Name

C10889

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:47

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:49212

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:49212

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4088700

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4088700

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL505393

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL505393

Role

alias

Source

SymMap_v2

Preferred

Name

CTK4E6827

Role

alias

Source

TCMBank

Preferred

Name

DL-Syringaresinol

Role

alias

Source

itcmdb_public

Preferred

Name

DL-Syringaresinol

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID9098224

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID9098224

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10175733

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10175733

Role

alias

Source

TCMBank

Preferred

Name

DTXSID10175733

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID301314744

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301314744

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80331965

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80331965

Role

alias

Source

itcmdb_public

Preferred

Name

Diayangambin

Role

alias

Source

TCMBank

Preferred

Name

ELEUTHEROSIDE E (CONSTITUENT OF ELEUTHERO) [DSC]

Role

alias

Source

HERB_v2

Preferred

Name

ELEUTHEROSIDE E (CONSTITUENT OF ELEUTHERO) [DSC]

Role

alias

Source

itcmdb_public

Preferred

Name

ELEUTHEROSIDE E (USP-RS)

Role

alias

Source

itcmdb_public

Preferred

Name

ELEUTHEROSIDE E [USP-RS]

Role

alias

Source

HERB_v2

Preferred

Name

Eleutheroside E

Role

alias

Source

HERB_v2

Preferred

Name

Eleutheroside E

Role

alias

Source

itcmdb_public

Preferred

Name

Epi-yangambin

Role

alias

Source

itcmdb_public

Preferred

Name

Epiyangambin

Role

alias

Source

HERB_v2

Preferred

Name

FFDULTAFAQRACT-DVWYHDMESA-N

Role

alias

Source

itcmdb_public

Preferred

Name

FFDULTAFAQRACT-DVWYHDMESA-N

Role

alias

Source

HERB_v2

Preferred

Name

HMS2205G05

Role

alias

Source

SymMap_v2

Preferred

Name

HMS2205G05

Role

alias

Source

TCMBank

Preferred

Name

HY-N7333

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7333

Role

alias

Source

itcmdb_public

Preferred

Name

Liriodendrin

Role

alias

Source

HERB_v2

Preferred

Name

Liriodendrin

Role

alias

Source

SymMap_v2

Preferred

Name

Liriodendrin

Role

alias

Source

TCMBank

Preferred

Name

Liriodendrin

Role

alias

Source

itcmdb_public

Preferred

Name

Lirioresinol A dimethyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Lirioresinol A dimethyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

Lirioresinol A, O,O-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Lirioresinol A, O,O-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

Lirioresinol A, dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Lirioresinol A, dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_001363

Role

alias

Source

TCMBank

Preferred

Name

MLS002472897

Role

alias

Source

SymMap_v2

Preferred

Name

MLS002472897

Role

alias

Source

TCMBank

Preferred

Name

NCGC00247452-01

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00247452-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 172767

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 172767

Role

alias

Source

HERB_v2

Preferred

Name

O,O-Dimethyllirioresinol A

Role

alias

Source

itcmdb_public

Preferred

Name

O,O-Dimethyllirioresinol A

Role

alias

Source

HERB_v2

Preferred

Name

Phenol,4,4'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis[2,6-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Phenol,4,4'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis[2,6-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

QD6NNG8CM5

Role

alias

Source

HERB_v2

Preferred

Name

QD6NNG8CM5

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17385618

Role

alias

Source

TCMBank

Preferred

Name

SMR001397008

Role

alias

Source

SymMap_v2

Preferred

Name

SMR001397008

Role

alias

Source

TCMBank

Preferred

Name

Syringaresinol

Role

alias

Source

HERB_v2

Preferred

Name

Syringaresinol - 93%

Role

alias

Source

HERB_v2

Preferred

Name

Syringaresinol - 93%

Role

alias

Source

itcmdb_public

Preferred

Name

Syringaresinol diglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Syringaresinol diglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Syringaresinol-di-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Syringaresinol-di-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-(1R)-1alpha,3abeta,4alpha,6abeta-1H,3H-furo(3,4-c)furan

Role

alias

Source

HERB_v2

Preferred

Name

Tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-(1R)-1alpha,3abeta,4alpha,6abeta-1H,3H-furo(3,4-c)furan

Role

alias

Source

TCMBank

Preferred

Name

Tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-(1R)-1alpha,3abeta,4alpha,6abeta-1H,3H-furo(3,4-c)furan

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-8JP2P44H3Z

Role

alias

Source

HERB_v2

Preferred

Name

UNII-8JP2P44H3Z

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-QD6NNG8CM5

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-QD6NNG8CM5

Role

alias

Source

HERB_v2

Preferred

Name

ZINC31477287

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranoside, ((1R,3aR,4S,6aS)-tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene) bis-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, (tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene)bis-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, (tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene)bis-

Role

alias

Source

itcmdb_public

Preferred

Name

dl-Syringaresinol

Role

alias

Source

TCMBank

Preferred

Name

eleutheroside e

Role

alias

Source

TCMBank

Preferred

Name

epi-Syringaresinol

Role

alias

Source

HERB_v2

Preferred

Name

episyringaresinol

Role

alias

Source

TCMBank

Preferred

Name

liriodendrin_qt

Role

alias

Source

TCMBank

Preferred

Name

liriodendrtachioside

Role

alias

Source

TCMBank

Preferred

Name

liriodendrtachioside

Role

alias

Source

SymMap_v2

Preferred

Name

lirioresinol-A

Role

alias

Source

TCMBank

Preferred

Name

syringaresino

Role

alias

Source

TCMBank

Preferred

Name

syringaresinol diglucoside

Role

alias

Source

TCMBank

Preferred

Name

syringaresinol diglucoside_qt

Role

alias

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

16.化湿药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(- )-Lirioresinol B(-)-Lirioresinol A(?)-Syringaresinol4-[(1R,3As,4R,6As)-4-(4-Hydroxy-3,5-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-2,6-DimethoxyphenolEleutheroside EEpisyringaresinolSyringaresinol DiglucosideSyringaresinol Diglucoside_Qt(+)-Lirioresinol A(+)-Suyringaresinol-Di-O-Beta-D-Glucoside(+)-Syringaresinol(+)-syringaresinol-di-o-beta-d-glucosid(+)-syringaresinol-di-o-beta-d-glucosid _qt(-)-lirioresinol b(±)-SyringaresinolACon1_001856DiayangambinSyringaresinol了哥王根刺五加厚朴滨柳穿鱼; 杜仲; 肉苁蓉; 刺五加; 棕盔糙苏红藤雷公藤CI WU JIALIAO GE WANG GENLIU CHUAN YU; DU ZHONG; ZONG KUI CAO SU; ROU CONG RONG; CI WU JIAIndian Stringbush RootMagnolia officinalisManyprickle AcanthopanaxSargentodoxa cuneataTripterygium wilfordiiYellow Toadflax; Eucommia; Desertliving Cistanche; Manyprickle Acanthopanax((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-.BETA.-D-GLUCOPYRANOSIDE(+)-Episyringaresinol(+)-SYRINGARESINOL 4,4'-DI-O-.BETA.-D-GLUCOPYRANOSIDE(+)-SYRINGARESINOL-DI-.BETA.-D-GLUCOPYRANOSIDE(+)-Suyringaresinol-di-O-beta-D-glucoside_qt(+)-syringaresinol-O-β-D-glucopyranoside(+)-syringarosinol(+)syringaresinol(+/-)-Syringaresinol(-)-Syringaresinol di-beta-D-glucoside(-)-syringaresinol O,O'-bis(beta-D-glucoside)(1R,3aR,4S,6aR)-1,4-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan(1r,3ar,4r,6ar)-1,4-bis(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-(((tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(3R,3aR,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan(7alpha,7'alpha,8alpha,8'alpha)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan.BETA.-D-GLUCOPYRANOSIDE, ((1R,3AR,4S,6AS)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-.BETA.-D-GLUCOPYRANOSIDE, ((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-.BETA.-D-GLUCOPYRANOSIDE, (TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-4,1-PHENYLENE) BIS-, (1S-(1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.))-1177-14-61H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1S-(1alpha,3aalpha,4beta,6aalpha))-1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-,(1R,3aR,4R,6aR)-1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1R,3aR,4R,6aR)-21453-68-921453-69-021453-71-424192-64-139432-56-94,4'-((1R,3aS,4R,6aS)-Tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxyphenol)4,4'-(Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxyphenol)4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenol4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenol4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol4-[(3S,3aS,6S,6aS)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol4-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol487-35-451152-20-6573-44-46216-81-566791-77-38JP2P44H3Z96038-87-8AC1L4ZYEAC1Q70YIAKOS037515052AKOS040760384Acanthoside DC10889CHEBI:47CHEBI:49212CHEMBL4088700CHEMBL505393CTK4E6827DL-SyringaresinolDTXCID9098224DTXSID10175733DTXSID301314744DTXSID80331965ELEUTHEROSIDE E (CONSTITUENT OF ELEUTHERO) [DSC]ELEUTHEROSIDE E (USP-RS)ELEUTHEROSIDE E [USP-RS]Epi-yangambinEpiyangambinFFDULTAFAQRACT-DVWYHDMESA-NHMS2205G05HY-N7333Lirioresinol A dimethyl etherLirioresinol A, O,O-dimethyl-Lirioresinol A, dimethyl-MEGxp0_001363MLS002472897NCGC00247452-01NSC 172767O,O-Dimethyllirioresinol APhenol,4,4'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis[2,6-dimethoxy-QD6NNG8CM5SCHEMBL17385618SMR001397008Syringaresinol - 93%Syringaresinol-di-O-glucosideTetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-(1R)-1alpha,3abeta,4alpha,6abeta-1H,3H-furo(3,4-c)furanUNII-8JP2P44H3ZUNII-QD6NNG8CM5ZINC31477287beta-D-Glucopyranoside, ((1R,3aR,4S,6aS)-tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene) bis-beta-D-Glucopyranoside, (tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene)bis-epi-Syringaresinolliriodendrin_qtliriodendrtachiosidelirioresinol-Asyringaresino15.祛风湿药(23-26)16.化湿药(9-9)2.清热药(64-64)dampness-resolving medicinalheat-clearing medicinalwind-dampness dispelling medicinal1.祛风湿散寒药(13-13)3.清热解毒药(30-30)heat-clearing and detoxicating medicinalwind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

21453-68-921453-69-039432-56-9573-44-4

Herb

HBIN009847HBIN014567HBIN023608HBIN024319HBIN024988HBIN025424HBIN033388HBIN033396HBIN033397HBIN033398HBIN045168HBIN045257HBIN045258HBIN045259HBIN045260HBIN045261HBIN045262HBIN045272HBIN045273HBIN045274HBIN045275HBIN045277HBIN045282

Npass

NPC137260NPC141273NPC141765NPC153572NPC216735NPC24747NPC281864NPC34103NPC54321NPC55830NPC95392

Tcmid

129102054025231252322988630944330483304933050350563542835981361283760238240383033831538705387063974839958537786

Tcmsp

MOL000364MOL000365MOL000396MOL000616MOL001033MOL002696MOL005194MOL005195MOL006384MOL007574MOL007927MOL009056MOL009756MOL010627MOL010628MOL012322

Sym Map

SMIT00400SMIT00438SMIT02979SMIT03005SMIT03172SMIT04890SMIT06987SMIT06988SMIT08019SMIT08984SMIT11644SMIT11645SMIT17841SMIT18809SMIT18810SMIT19647SMIT19664SMIT19944SMIT23727SMIT23813SMIT27542

Tcm Id

1883022497224984648

Pub Chem

100067100492231160410812217317112309694123096951377059511381077821674522160320722637124720994442027924428304430237131255773636

Tcmbank

TCMBANKIN010271TCMBANKIN012688TCMBANKIN018495TCMBANKIN018942TCMBANKIN027114TCMBANKIN034067TCMBANKIN036157TCMBANKIN037193TCMBANKIN037506TCMBANKIN043543TCMBANKIN047384TCMBANKIN052718TCMBANKIN053379TCMBANKIN061762TCMBANKIN061784TCMBANKIN061793

Etcm Ingredient

(+)-Lirioresinol A(+)-Suyringaresinol-di-O-beta-D-glucoside(+)-syringare sinol(-)-syringaresinol(±)-SyringaresinolDiayangambinEleutheroside Elirioresinol Alirioresinol-Asyringaresinolsyringaresinol diglucoside

Itcmdb Generated

ITX-INGREDIENT-101FF0CA64D9ITX-INGREDIENT-1794B94AC327ITX-INGREDIENT-28A71091EA05ITX-INGREDIENT-2FC04BA4A29BITX-INGREDIENT-3CBE28143C7CITX-INGREDIENT-447D32508D89ITX-INGREDIENT-474B057C4F39ITX-INGREDIENT-4CBC7DE5E188ITX-INGREDIENT-5192C93C0E28ITX-INGREDIENT-528BED771996ITX-INGREDIENT-5340FBB5F352ITX-INGREDIENT-55B13E4834FEITX-INGREDIENT-5708A64946F7ITX-INGREDIENT-5D88D35B8599ITX-INGREDIENT-70373F38A9AEITX-INGREDIENT-7A6394352145ITX-INGREDIENT-7F3F442ACA05ITX-INGREDIENT-82E030D48943ITX-INGREDIENT-8CC64F5152F6ITX-INGREDIENT-92E41C868A93ITX-INGREDIENT-AA35853DB533ITX-INGREDIENT-AAFD8288049DITX-INGREDIENT-C1CCB4C293FAITX-INGREDIENT-CDE37B5BB378ITX-INGREDIENT-D63C577A0921ITX-INGREDIENT-E347D1157086ITX-INGREDIENT-EBE3F652DEB3ITX-INGREDIENT-EDA7D81F51ACITX-INGREDIENT-FA8D9FDE67BE

Attributes

Merged source attributes and domain-specific metadata.

3.24022

1.55765

1.658791.6588

Bic

0.61305

Cic

1.66666

Phi

6.19229

Sic

0.66034

Log D

2.151

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

-22.151

Chi 0

21.4135

Chi 1

14.5151

Chi 2

12.6646

In Ch I

InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22+/m0/s1InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22-/m1/s1InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21-,22+/m0/s1InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21-,22-/m0/s1InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,33+,34+/m1/s1InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,33-,34-/m0/s1InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30-,33+,34-/m1/s1InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22-,23-,24-,25+,26+,27-,28-,29?,30?,33+,34+/m1/s1

Mol Wt

418.4420000000002446.4960000000003742.7240000000005

Pmi X

215.055215.125220.744

Cas Id

21453-69-0

Energy

73.673.774.19

Sc 3 C

Sc 3 P

Smiles

C22H26O8COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OCCOC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OCCOC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OCO1[C@@]([H])(Oc2c(OC([H])([H])[H])c([H])c([C@@]3([H])OC([H])([H])[C@@]([H])([C@]([H])(c4c([H])c(OC([H])([H])[H])c(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])C([H])([H])O[H])O 5)c(OC([H])([H])[H])c4[H])OC6([H])[H])[C@]36[H])c([H])c2OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H][C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c(OC([H])([H])[H])c([H])c([C@@]3([H])OC([H])([H])[C@]([H])([C@@]([H])(c4c([H])c(OC([H])([H])[H])c(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]5 ([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])c(OC([H])([H])[H])c4[H])OC6([H])[H])[C@@]36[H])c([H])c2OC([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]c1(OC([H])([H])[H])c(O[C@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c(OC([H])([H])[H])c([H])c([C@@]3([H])[C@@]([H])(C([H])([H])O[C@]4([H])c5c([H])c(OC([H])([H]) [H])c(O[C@@]6([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])c(OC([H])([H])[H])c5[H])[C@]4([H])C([H])([H])O3)c1[H]c1(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c([H])c([C@]2([H])[C@@]([H])(C([H])([H])O[C@]3([H])c4c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c4[H])[C@]3([H])C([H])([H])O2)c1[H]c1(OC([H])([H])[H])c([H])c([C@@]2([H])OC([H])([H])[C@]([H])([C@@]([H])(c3c([H])c(OC([H])([H])[H])c(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c(OC([H])([H])[H ])c3[H])OC5([H])[H])[C@@]25[H])c([H])c(OC([H])([H])[H])c1O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H]c1(OC([H])([H])[H])c([H])c([C@@]2([H])OC([H])([H])[C@]([H])([C@@]([H])(c3c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c3[H])OC4([H])[H])[C@@]24[H])c([H])c(OC([H])([H])[H])c1O[H]c1(OC([H])([H])[H])c([H])c([C@]2([H])[C@@]([H])(C([H])([H])O[C@]3([H])c4c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c4[H])[C@]3([H])C([H])([H])O2)c([H])c(OC([H])([H])[H])c1O[H]

Zagreb

162

37 Flag

Chi 3 C

1.92923

Chi 3 P

12.0213

Chi V 0

17.3769

Chi V 1

9.6487

Chi V 2

7.383637.38364

C Count

2234

Kappa 1

23.168

Kappa 2

9.86805

Kappa 3

4.32

Mol Log P

-1.8463999999999943.2074000000000013.813400000000002

N Count

O Count

188

P Count

Sc 3 Ch

S Count

Version

v1v1,v2v2

Alog P Mr

107.453

Chi 3 Ch

Dipole X

0.534790.780860.78089

Dipole Y

0.244580.244910.60234

Dipole Z

-0.008360.000590.00963

Iac Mean

1.44451

In Ch Ikey

FFDULTAFAQRACT-CJCYJTSBSA-NFFDULTAFAQRACT-DVWYHDMESA-NFFDULTAFAQRACT-JSGUJALWSA-NFFDULTAFAQRACT-NYYYOYJKSA-NFFDULTAFAQRACT-XKBSQSBASA-NHRLFUIXSXUASEX-QDGJQWLKSA-NHRLFUIXSXUASEX-WWLNLUSPSA-NKOWMJRJXZMEZLD-GKHNXXNSSA-NKOWMJRJXZMEZLD-LPINMEDASA-NKOWMJRJXZMEZLD-UHFFFAOYSA-NKOWMJRJXZMEZLD-WRMVBYCNSA-N

Is Chiral

Ob Score

1.7588912971.75916.8528.17928.1792869828.17928728.179287; 57.525447; 63.8395773.2917133.2917132833.291713;3.2917133.29234.9945.1858147665.1858155.18663.8395768963.83957763.847.4927.49238352183.122768683.12276983.123

Suppress

Tcm Name

了哥王根刺五加厚朴无梗五加皮滨柳穿鱼; 杜仲; 肉苁蓉; 刺五加; 棕盔糙苏玉竹红藤雷公藤

Admet Bbb

-0.996

Chi V 3 C

0.9482

Chi V 3 P

5.92548

Es Sum D O

Es Sum T N

E Adj Equ

468.574

E Adj Mag

632.156

Hba Count

Hbd Count

Iac Total

80.8929

Jurs Rasa

0.697640.697760.70259

Jurs Rncg

0.12577

Jurs Rncs

2.02142.1292

Jurs Rpcg

0.11133

Jurs Rpcs

0.77980.887360.91425

Jurs Rpsa

0.29740.302230.30235

Jurs Sasa

615.895616.137622.553

Jurs Tasa

429.675429.917437.404

Jurs Tpsa

185.149186.22

Num Atoms

Num Bonds

Num Rings

Shadow Xy

115.441115.552115.577

Shadow Xz

54.640356.58756.6165

Shadow Yz

35.474336.108236.2042

Shadow Nu

3.736343.832273.83484

Tcm Name2

CI WU JIALIAO GE WANG GENLIU CHUAN YU; DU ZHONG; ZONG KUI CAO SU; ROU CONG RONG; CI WU JIAWU GENG WU JIA PI

V Adj Equ

340.417

V Adj Mag

398.93

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/玉竹/Structures/(+)-syringaresinol.mol2/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/(-)-syringaresinol.mol2/TCM_database/16.化湿药(9-9)/厚朴/structure/syringaresinol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/liriodendrin.mol2/TCM_database/2003_3d_all/2697.mol2/TCM_database/2003_3d_all/4943.mol2/TCM_database/2003_3d_all/8008.mol2/TCM_database/2007_3d_all/05378.mol2/TCM_database/2007_3d_all/20556.mol2

Reference

22, 660, 1521, 1711, 1712, 1713, 1714, 1715, 1716, 1717, 4237, 5009, 54252, 660, 683, 658, 2529, 3510, 4514, 4526, 4530, 4676, 4799, 49213510661

Chi V 3 Ch

Dipole Mag

0.805540.818320.8184

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

20.391

Es Sum Ss O

33.431

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

21.3558

Kappa 2 Am

8.69876

Kappa 3 Am

3.69331

Num Hdonors

028

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

7.074

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.974

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

5.987

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

131.628131.87146.467

Jurs Dpsa 3

87.430887.462687.47

Jurs Fnsa 1

0.382360.392940.39318

Jurs Fnsa 2

-1.13289-1.16423-1.16494

Jurs Fnsa 3

-0.10751-0.10933-0.10936

Jurs Fpsa 1

0.606810.607050.61763

Jurs Fpsa 2

0.721790.722070.73465

Jurs Fpsa 3

0.032630.032660.03293

Jurs Pnsa 1

238.043242.013242.254

Jurs Pnsa 2

-705.279-717.041-717.757

Jurs Pnsa 3

-66.9294-67.3534-67.3566

Jurs Ppsa 1

373.883384.51

Jurs Ppsa 3

20.10620.116720.5015

Jurs Wnsa 1

148.194149.054149.262

Jurs Wnsa 2

-439.073-441.622-442.236

Jurs Wnsa 3

-41.4826-41.5009-41.667

Jurs Wpsa 1

230.272230.363239.377

Jurs Wpsa 3

12.38812.389812.7632

Num Pi Bonds

Tcm Name En

Indian Stringbush RootMagnolia officinalisManyprickle AcanthopanaxPolygonatum odoratumSargentodoxa cuneataSessileflower Acanthopanax Root-barkTripterygium wilfordiiYellow Toadflax; Eucommia; Desertliving Cistanche; Manyprickle Acanthopanax

Level1 Name

13.补虚药(60-62)15.祛风湿药(23-26)16.化湿药(9-9)2.清热药(64-64)

Level2 Name

1.祛风湿散寒药(13-13)3.清热解毒药(30-30)4.补阴药(17-17)

Admet Psa 2 D

95.211

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

1.021

Es Sum Ss Nh2

Es Sum Sss Ch

-0.216

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.151

Admet Ext Ppb

3.22867

Drug Likeness

0.1190.6060.738

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

188

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.521523.522533.52375

Shadow Xyfrac

0.619670.64589

Shadow Xzfrac

0.696150.700040.70053

Shadow Yzfrac

0.741590.742410.74405

Strain Energy

39.1939.4339.62

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

418.163

Molecular Sasa

625.358

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.124817.600417.6047

Shadow Ylength

10.436910.594510.5947

Shadow Zlength

4.583314.590734.59267

Level1 Name En

dampness-resolving medicinalheat-clearing medicinaltonifying and replenishing medicinalwind-dampness dispelling medicinal

Level2 Name En

heat-clearing and detoxicating medicinalwind-dampness dispelling and cold dispersing medicinalyin-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OCCOC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O)OCCOC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O)OCCOC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OCCOC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OCCOC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OCCOC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCCOC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@@H]4CO[C@@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OCCOC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCCOC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCCOC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC

Molecular Savol

545.613

Molecule Weight

1085.08404.45418.48446.54450.48742.8

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

188

Num Repeat Units

Admet Ext Cyp2 D6

-2.253

Admet Solubility

-3.427

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OCCOC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OCCOC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC

Herb Alias Names

(-)-syringaresinol6216-81-5(-)-Lirioresinol BSyringaresinol, (-)-QD6NNG8CM5Syringaresinol - 93%CHEBI:49212DL-SyringaresinolUNII-QD6NNG8CM54,4'-((1R,3aS,4R,6aS)-Tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxyphenol)

Minimized Energy

34.1734.5134.57

Molecular Weight

1084.350404.150418.160446.190742.270

Molecular Volume

341.97345.05345.4474

Molecular Weight

418.437418.44446.49446.5 g/mol742.72742.72 g/mol743

Molecule Formula

C22H26O8C24H30O8C34H46O18

Num Macro Chains

Molecular Formula

C21H24O8C22H26O8C24H30O8C34H46O18C45H64O30

Molecular Formula

C22H26O8C24H30O8C34H46O18

Molecular Formula

C22H26O8C24H30O8C34H46O18

Num Rotatable Bonds

1268

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

3172.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

126

Molecular Polar Sasa

123.839

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.426

Admet Ext Hepatotoxic

0.103195

Admet Unknown Alog P98

Molecular Surface Area

418.8

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

25495.84

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.198

Admet Ext Ppb Applicability#Md

10.4522

Fda Maximum Daily Dose (Fdamdd)

0.0010.0460.0570.1860.2650.3160.4290.4640.4910.542

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.225

Admet Ext Ppb Applicability#Mdpvalue

0.756025

Molecular Fractional Polar Surface Area

0.228

Admet Ext Hepatotoxic Applicability#Md

9.994

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000178

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.091203

Quantitative Estimate Of Drug Likeness（Qed）

0.0700.1190.6060.6530.738