ITCMDBv1
IngredientID 17573

Pinoresinol

C20H22O6

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 1Target: 15Links: 31
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17573
Core Entity Id
22703
Source Entity Count
1
Preferred Name
Pinoresinol
Name En
Pubchem Id
12309636
Smiles Canonical
COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O
Molecular Formula
C20H22O6
Molecular Weight
358.3900
Inchikey
HGXBRUKMWQGOIE-AFHBHXEDSA-N
Inchi
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3
Isomeric Smiles
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O
Cas Id
24404-50-0
Ob Score
4.2505
Mol Logp
3.1902
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.8740
Polar Surface Area
77.3800
Molecular Volume
282.9700
Alogp
2.1840

Names

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

Name
(+)-Pinoresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(—)Epipinoresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,4'-Tetrahydro-1H,3H-Furo[3,4-C]Furan-1,4-Diylbis(2-Methoxyphenol)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Pinoresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+) epipinoresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+) epipinoresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-pinoresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)epipinoresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(—)Epipinoresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,4'-Tetrahydro-1H,3H-Furo[3,4-C]Furan-1,4-Diylbis(2-Methoxyphenol)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,4'-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,4'-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,4'-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-Pinoresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-pinoresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-pinoresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinoresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pinoresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinoresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinoresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
d-Pinoresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
d-Pinoresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
epipinoresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
日本白蜡树;日本鱼鳞松;异叶铁杉;窄叶南洋杉;杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
未知松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
芫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦楝皮; 杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Melia azedarach L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pinus sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
RI BEN BAI LA SHU;RI BEN YU LIN SONG;YI YE TIE SHAN;Pinus sp;Wikstroemia sp;ZHAI YE NAN YANG SHAN;DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Daphne genkwa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Forsythia suspense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Szechwan chinaberry bark; Eucommia ulmoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yezo Spruce ;Western Hemlock ;CandeIabar Tree;Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Pinoresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Pinoresinol
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-epi-pinoresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-epipinoresinol
Role
alias
Source
TCMBank
Preferred
No
Name
(7alpha,7'alpha,8alpha,8'alpha)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(7beta,7'beta,8beta,8'beta)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7beta,7'beta,8beta,8'beta)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(?)-Pinoresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
10061-38-8
Role
alias
Source
HERB_v2
Preferred
No
Name
10061-38-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
24404-50-0
Role
alias
Source
HERB_v2
Preferred
No
Name
24404-50-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4 inverted exclamation marka-((1S,3aR,4S,6aR)-Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4,4 inverted exclamation marka-[(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2-methoxyphenol)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4,4'-((1R,3AS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-((1R,3AS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diylbis(2-methoxyphenol)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-(1s,3ar,4s,6ar)-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4,4'-(Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-(Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(6-(4-Hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(1R,3aR,4S,6aR)-4-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1R,3aS,4S,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1R,3aS,4S,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3R,3aS,6S,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3R,3aS,6S,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4263-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4263-88-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
4263-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
487-36-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
487-36-5
Role
alias
Source
HERB_v2
Preferred
No
Name
487-36-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6YKG9JJC1S
Role
alias
Source
itcmdb_public
Preferred
No
Name
6YKG9JJC1S
Role
alias
Source
HERB_v2
Preferred
No
Name
7452-03-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7452-03-1
Role
alias
Source
HERB_v2
Preferred
No
Name
81446-29-9
Role
alias
Source
HERB_v2
Preferred
No
Name
81446-29-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2JSJ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q70YK
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_001809
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS040760383
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760383
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292291
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRD-K78515374-001-01-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
C05366
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:132821
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132821
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:40
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:40
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:40
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:67245
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67245
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL260183
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL267963
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL267963
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL460862
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK8D3261
Role
alias
Source
SymMap_v2
Preferred
No
Name
D-PINORESINOL
Role
alias
Source
HERB_v2
Preferred
No
Name
D-PINORESINOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epipinoresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
F92725
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92725
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7739
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7739
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7010032197
Role
alias
Source
SymMap_v2
Preferred
No
Name
MEGxp0_000829
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-740-983
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00180117-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NP-002381
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 35444
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC-35444
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC35444
Role
alias
Source
HERB_v2
Preferred
No
Name
PINORESINOL MFC20 H22 O6
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4,4'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diylbis(2-methoxy-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenol, 4,4'-[(1S,3aR,4R,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis[2-methoxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenol,4,4'-[(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis[2-methoxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pinoresinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pinoresinol, >=95% (HPLC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pinoresinol, >=95.0% (HPLC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pinoresinol, analytical reference material
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL122105
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-6YKG9JJC1S
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6YKG9JJC1S
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-V4N1UDY811
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V4N1UDY811
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-V4N1UDY811
Role
alias
Source
SymMap_v2
Preferred
No
Name
V4N1UDY811
Role
alias
Source
itcmdb_public
Preferred
No
Name
V4N1UDY811
Role
alias
Source
HERB_v2
Preferred
No
Name
V4N1UDY811
Role
alias
Source
SymMap_v2
Preferred
No
Name
W1856
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4098921
Role
alias
Source
SymMap_v2
Preferred
No
Name
bmse010297
Role
alias
Source
itcmdb_public
Preferred
No
Name
bmse010297
Role
alias
Source
HERB_v2
Preferred
No
Name
phenol, 4,4'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis[2-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
18.驱虫药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
worm-expelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Pinoresinol(—)Epipinoresinol4,4'-Tetrahydro-1H,3H-Furo[3,4-C]Furan-1,4-Diylbis(2-Methoxyphenol)D-Pinoresinol(+) epipinoresinol(-)epipinoresinolepipinoresinol日本白蜡树;日本鱼鳞松;异叶铁杉;窄叶南洋杉;杜仲未知松杜仲芫花苦楝皮; 杜仲连翘DU ZHONGMelia azedarach LPinus sp.RI BEN BAI LA SHU;RI BEN YU LIN SONG;YI YE TIE SHAN;Pinus sp;Wikstroemia sp;ZHAI YE NAN YANG SHAN;DU ZHONGDaphne genkwaEucommiaForsythia suspenseSzechwan chinaberry bark; Eucommia ulmoidesYezo Spruce ;Western Hemlock ;CandeIabar Tree;Eucommia(+)-epi-pinoresinol(+)-epipinoresinol(7alpha,7'alpha,8alpha,8'alpha)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol(7beta,7'beta,8beta,8'beta)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol(?)-Pinoresinol10061-38-824404-50-04,4 inverted exclamation marka-((1S,3aR,4S,6aR)-Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)4,4 inverted exclamation marka-[(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2-methoxyphenol)4,4'-((1R,3AS,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)4,4'-(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diylbis(2-methoxyphenol)4,4'-(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)4,4'-(1s,3ar,4s,6ar)-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)4,4'-(Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)4-(6-(4-Hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2-methoxyphenol4-[(1R,3aR,4S,6aR)-4-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2-methoxy-phenol4-[(1R,3aS,4S,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol4-[(3R,3aS,6S,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol4263-88-1487-36-56YKG9JJC1S7452-03-181446-29-9AC1L2JSJAC1Q70YKACon1_001809AKOS040760383BDBM50292291BRD-K78515374-001-01-5C05366CHEBI:132821CHEBI:40CHEBI:67245CHEMBL260183CHEMBL267963CHEMBL460862CTK8D3261F92725FS-7739InChI=1/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2HMCULE-7010032197MEGxp0_000829MolPort-001-740-983NCGC00180117-01NP-002381NSC 35444NSC-35444NSC35444PINORESINOL MFC20 H22 O6Phenol, 4,4'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diylbis(2-methoxy-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-Phenol, 4,4'-[(1S,3aR,4R,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis[2-methoxy-Phenol,4,4'-[(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis[2-methoxy-Pinoresinol, >=95% (HPLC)Pinoresinol, >=95.0% (HPLC)Pinoresinol, analytical reference materialSCHEMBL122105UNII-6YKG9JJC1SUNII-V4N1UDY811V4N1UDY811W1856ZINC4098921bmse010297phenol, 4,4'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis[2-methoxy-18.驱虫药(9-9)2.清热药(64-64)3.泻下药(13-13)heat-clearing medicinalpurgative medicinalworm-expelling medicinal3.峻下逐水药(7-7)3.清热解毒药(30-30)drastic (purgative) water-expelling medicinalheat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
24404-50-0487-36-5
Herb
HBIN009971HBIN024450HBIN025406HBIN025407HBIN040005HBIN040007HBIN040008
Npass
NPC115207NPC158079NPC161557NPC200903NPC228346NPC40432
Tcmid
1739523067247142480833413335763357734046354966999
Tcmsp
MOL001842MOL010588MOL011338
Sym Map
SMIT02258SMIT04195SMIT11611SMIT12257SMIT15267SMIT17231SMIT18302SMIT18701SMIT20046SMIT23811
Tcm Id
17219838
Pub Chem
1230963612309637123096391775097023481763758473399
Tcmbank
TCMBANKIN000725TCMBANKIN005992TCMBANKIN008498TCMBANKIN016664TCMBANKIN037987TCMBANKIN041779TCMBANKIN054070TCMBANKIN055875TCMBANKIN056972TCMBANKIN061610
Etcm Ingredient
(+)-Epipinoresinol(+)-Pinoresinol(-)-epipinoresinolPinoresinold-Pinoresinolepipinoresinol
Itcmdb Generated
ITX-INGREDIENT-020F5FCCE080ITX-INGREDIENT-1886306F3938ITX-INGREDIENT-1C2F180ACEABITX-INGREDIENT-235779B4B8E1ITX-INGREDIENT-3B0CA224EB19ITX-INGREDIENT-4F0D887A3DD4ITX-INGREDIENT-5BC2F73DDCAAITX-INGREDIENT-644A9F2B6FAFITX-INGREDIENT-6D1DC80DB804ITX-INGREDIENT-729B8DDC3E6DITX-INGREDIENT-9810F14C3B6EITX-INGREDIENT-A226AD0E6E1DITX-INGREDIENT-D0C7DF277842ITX-INGREDIENT-D91C6080CCBBITX-INGREDIENT-EF75C4CFA39B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.39274
Jx
1.51752
Jy
1.597821.59783
Bic
0.66144
Cic
1.30769
Phi
4.79095
Sic
0.72179
Log D
2.183
Sc 0
26
Sc 1
29
Sc 2
42
Type
Blood ingredientsOther ingredients
Alog P
2.184
Chi 0
18.2588
Chi 1
12.6177
Chi 2
11.2476
In Ch I
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m1/s1
Mol Wt
358.39
Pmi X
117.385117.439120.056124.273125.298129.42130.162
Cas Id
24404-50-0
Energy
66.9267.6268.770.6872.1979.6183.51
Sc 3 C
10
Sc 3 P
60
Smiles
C1([H])([H])O[C@]([H])(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])[C@]([H])(C([H])([H])O[C@@]3([H])c4c([H])c(OC([H])([H])[H])c(O[H])c([H])c4[H])[C@@]13[H]COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OO1[C@]([H])(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])[C@@]([H])(C([H])([H])O[C@]3([H])c4c([H])c([H])c(O[H])c(OC([H])([H])[H])c4[H])[C@]3([H])C1([H])[H][C@@]1([H])(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])OC([H])([H])[C@]([H])([C@@]([H])(c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])OC4([H])[H])[C@@]14[H][C@]12([H])[C@]([H])(C([H])([H])O[C@]1([H])c3c([H])c([H])c(O[H])c(OC([H])([H])[H])c3[H])[C@@]([H])(c4c([H])c([H])c(O[H])c(OC([H])([H])[H])c4[H])OC2([H])[H]c1([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([H])c(O[H])c(OC([H])([H])[H])c4[H])[C@]3([H])C([H])([H])O2)c1[H]c1([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([H])c4[H])[C@]3([H])C([H])([H])O2)c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
142
37 Flag
37
Chi 3 C
1.6824
Chi 3 P
10.3823
Chi V 0
14.7151
Chi V 1
8.59062
Chi V 2
6.69814
C Count
20
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
3.68
Mol Log P
3.190200000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
94.526
Chi 3 Ch
0
Dipole X
-0.00019-0.3507800.358660.363030.527163e-05
Dipole Y
-0.00028-0.15136-5e-050.047730.053590.52704
Dipole Z
-0.28446-0.30131-0.31818-0.338370.28830.296220.31118
Iac Mean
1.41713
In Ch Ikey
HGXBRUKMWQGOIE-AFHBHXEDSA-NHGXBRUKMWQGOIE-FQZPYLGXSA-NHGXBRUKMWQGOIE-NSMLZSOPSA-NHGXBRUKMWQGOIE-UHFFFAOYSA-NHGXBRUKMWQGOIE-WZBLMQSHSA-N
Is Chiral
0
Ob Score
4.2505194.2505193744.251
Suppress
01
Tcm Name
日本白蜡树;日本鱼鳞松;异叶铁杉;窄叶南洋杉;杜仲未知松杜仲芫花苦楝皮; 杜仲连翘
Admet Bbb
-0.703
Chi V 3 C
0.84764
Chi V 3 P
5.32877
Es Sum D O
0
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
4
Hbd Count
2
Iac Total
68.0224
Jurs Rasa
0.684460.685860.696220.697680.697950.701580.70804
Jurs Rncg
0.15534
Jurs Rncs
2.463382.629832.729692.829562.96272
Jurs Rpcg
0.12757
Jurs Rpcs
0.862740.893550.924360.955180.98599
Jurs Rpsa
0.291950.298410.302040.302310.303770.314130.31553
Jurs Sasa
546.814547.419549.419550.773551.256551.501553.926
Jurs Tasa
376.056379.921381.128384.268384.751386.925387.167
Jurs Tpsa
159.648164.576166.291166.505173.362174.005
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
97.485897.933898.272398.284498.454298.903598.9806
Shadow Xz
53.823153.825253.844254.706556.541257.205557.4279
Shadow Yz
29.877830.16330.235230.278330.312430.69530.8969
Shadow Nu
3.580533.604533.609033.633383.782873.793583.81952
Tcm Name2
DU ZHONGMelia azedarach LPinus sp.RI BEN BAI LA SHU;RI BEN YU LIN SONG;YI YE TIE SHAN;Pinus sp;Wikstroemia sp;ZHAI YE NAN YANG SHAN;DU ZHONG
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/18.驱虫药(9-9)/苦楝皮/Melia azedarach L/3D/pinoresinol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/(+)-Epipinoresinol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/pinoresinol.mol2/TCM_database/2003_3d_all/2778.mol2/TCM_database/2003_3d_all/6907.mol2/TCM_database/2007_3d_all/17409.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/(-)-pinoresinol.mol2
Reference
2658658, 2582, 4416, 4530,4686, 5028, 5217, 5508
Chi V 3 Ch
0
Dipole Mag
0.28830.296220.338360.454780.474190.498380.8105
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.609
Es Sum Ss O
22.577
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6057
Kappa 2 Am
7.07525
Kappa 3 Am
3.08457
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.619
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.047
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
3.063
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-39.4659-44.5344-55.1888-59.4144-65.8833-69.9076
Jurs Dpsa 3
75.347877.202977.661677.729677.742779.78680.206
Jurs Fnsa 1
0.535780.540390.540420.55040.554320.559950.5631
Jurs Fnsa 2
-1.28525-1.29631-1.2964-1.32034-1.32974-1.34324-1.35079
Jurs Fnsa 3
-0.1137-0.11512-0.11652-0.11662-0.11773-0.1216-0.12191
Jurs Fpsa 1
0.436890.440040.445670.449590.459570.45960.46421
Jurs Fpsa 2
0.359160.361740.366370.369590.37780.377830.38162
Jurs Fpsa 3
0.023190.023310.024090.024140.02450.024510.02487
Jurs Pnsa 1
295.484297.654297.895301.304303.114307.651311.917
Jurs Pnsa 2
-708.814-714.019-714.599-722.776-727.118-738.001-748.234
Jurs Pnsa 3
-62.1705-63.4854-64.2287-64.2315-64.445-66.9747-67.3566
Jurs Ppsa 1
241.768242.009243.7246.115253.119253.361256.018
Jurs Ppsa 3
12.811312.849413.177413.216613.500913.511213.7175
Jurs Wnsa 1
162.96163.94164.217164.94165.747169.029172.779
Jurs Wnsa 2
-390.912-393.263-393.927-395.661-397.599-405.472-414.466
Jurs Wnsa 3
-33.9957-35.0123-35.2784-35.3755-35.4081-36.7972-37.3106
Jurs Wpsa 1
132.832133.259134.055134.728139.411139.667141.194
Jurs Wpsa 3
7.038757.117637.205577.235047.435967.448127.56525
Num Pi Bonds
0
Tcm Name En
Daphne genkwaEucommiaForsythia suspenseSzechwan chinaberry bark; Eucommia ulmoidesYezo Spruce ;Western Hemlock ;CandeIabar Tree;Eucommia
Level1 Name
18.驱虫药(9-9)2.清热药(64-64)3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)3.清热解毒药(30-30)
Admet Psa 2 D
77.351
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.179
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.235
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
2.184
Admet Ext Ppb
-1.93374
Drug Likeness
0.874
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.2553.337693.338313.34393.357533.389333.4286
Shadow Xyfrac
0.652730.656440.658560.665430.68290.68327
Shadow Xzfrac
0.685070.688670.688980.689480.689980.718370.71986
Shadow Yzfrac
0.753780.754840.759680.763250.768450.76946
Strain Energy
35.6636.3236.7938.3838.7248.0451.26
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
358.142
Molecular Sasa
552.986
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.724516.777716.779217.033517.414417.42217.6233
Shadow Ylength
8.523978.539378.572388.572688.597848.666428.68609
Shadow Zlength
4.561314.590494.64924.65464.658714.670944.68806
Level1 Name En
heat-clearing medicinalpurgative medicinalworm-expelling medicinal
Level2 Name En
drastic (purgative) water-expelling medicinalheat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OCOC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OCOC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)OCOC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)OCOC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O
Molecular Savol
483.977
Molecule Weight
358.42
Num Atom Classes
1326
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.10007
Admet Solubility
-3.269
Canonical Smiles
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O
Herb Alias Names
Pinoresinol(+/-)-PINORESINOL4263-88-17452-03-14-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol4,4'-(Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)NSC354444,4'-[Hexahydrofuro[3,4-c]furan-1,4-diyl]bis(2-methoxyphenol)4-(6-(4-Hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2-methoxyphenolbmse010297
Minimized Energy
30.3230.8331.2631.5731.9632.2535.87
Molecular Weight
358.140
Molecular Volume
282.97284.34288.11288.8289.14289.83
Molecular Weight
358.385358.39358.4 g/mol358.42
Molecule Formula
C20H22O6
Num Macro Chains
0
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2258.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
111.777
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
04
Molecular Solubility
-3.422
Admet Ext Hepatotoxic
-4.83955
Admet Unknown Alog P98
0
Molecular Surface Area
348.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
77.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.202
Admet Ext Ppb Applicability#Md
9.73556
Fda Maximum Daily Dose (Fdamdd)
0.4110.4910.7830.8450.858
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7655
Admet Ext Ppb Applicability#Mdpvalue
0.95299
Molecular Fractional Polar Surface Area
0.222
Admet Ext Hepatotoxic Applicability#Md
10.1196
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000044e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.069049
Quantitative Estimate Of Drug Likeness（Qed）
0.874