Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2741
- Core Entity Id
- 6234
- Source Entity Count
- 1
- Preferred Name
- (+)-medioresinol di-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 13991184
- Smiles Canonical
- COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)OC
- Molecular Formula
- C33H44O17
- Molecular Weight
- 712.6980
- Inchikey
- WENLQSBQPMFCOA-NHADZOKISA-N
- Inchi
- InChI=1S/C33H44O17/c1-42-18-6-13(4-5-17(18)47-32-27(40)25(38)23(36)21(9-34)48-32)29-15-11-46-30(16(15)12-45-29)14-7-19(43-2)31(20(8-14)44-3)50-33-28(41)26(39)24(37)22(10-35)49-33/h4-8,15-16,21-30,32-41H,9-12H2,1-3H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,32+,33-/m0/s1
- Isomeric Smiles
- COC1=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)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
- Cas Id
- Ob Score
- 8.3027
- Mol Logp
- -1.8550
- Num H Donors
- 8
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3Ar,4S,6Ar)-4-[3-Methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-2,6-Dimethoxyphenoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Medioresinol Di-O-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Medioresinol di-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Medioresinol di-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-medioresinol di-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-medioresinol di-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3Ar,4S,6Ar)-4-[3-Methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-2,6-Dimethoxyphenoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r,4s,5s,6r)-2-[4-[(1s,3ar,4s,6ar)-4-[3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3r,4s,5s,6r)-2-[4-[(1s,3ar,4s,6ar)-4-[3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Medioresinol Di-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Medioresinol Di-O-??-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Medioresinol Di-O-??-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Medioresinol Di-O-|A-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Medioresinol di-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Medioresinol di-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Mediresinol Di-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Mediresinol Di-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-medioresinol di-o-beta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-medioresinol di-o-β-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-((1S,3aR,4S,6aR)-4-(3,5-Dimethoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(4-((1S,3aR,4S,6aR)-4-(3,5-Dimethoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
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-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
88142-63-6
Role
alias
Source
HERB_v2
Preferred
No
Name
88142-63-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSXWS
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040762032
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762032
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0140306
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0140306
Role
alias
Source
HERB_v2
Preferred
No
Name
E88795
Role
alias
Source
itcmdb_public
Preferred
No
Name
E88795
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8209
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8209
Role
alias
Source
itcmdb_public
Preferred
No
Name
刺五加-Manyprickle Acanthopanax
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5S,6R)-2-[4-[(1S,3Ar,4S,6Ar)-4-[3-Methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-2,6-Dimethoxyphenoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol杜仲DU ZHONGEucommia(+)-Medioresinol Di-O-(+)-Medioresinol Di-O-??-D-glucopyranoside(+)-Medioresinol Di-O-|A-D-glucopyranoside(+)-Mediresinol Di-O-beta-D-glucopyranoside(+)-medioresinol di-o-β-d-glucopyranoside(2S,3R,4S,5S,6R)-2-(4-((1S,3aR,4S,6aR)-4-(3,5-Dimethoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)tetrahydropyran-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-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol88142-63-6A-D-glucopyranosideAC1NSXWSAKOS040762032CS-0140306E88795HY-N8209刺五加-Manyprickle Acanthopanax
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006659HBIN034636
Npass
NPC46616
Tcmid
1363425539
Tcmsp
MOL003181MOL009008
Sym Map
SMIT05304SMIT10203SMIT16446SMIT18899
Pub Chem
13991184
Tcmbank
TCMBANKIN020244TCMBANKIN031443TCMBANKIN056483
Etcm Ingredient
(+)-Medioresinol di-O-beta-D-glucopyranoside(2S,3R,4S,5S,6R)-2-[4-[(1S,3aR,4S,6aR)-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Itcmdb Generated
ITX-INGREDIENT-7C9042AC1F56ITX-INGREDIENT-8E81560008EEITX-INGREDIENT-E067437D2A99
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C33H44O17/c1-42-18-6-13(4-5-17(18)47-32-27(40)25(38)23(36)21(9-34)48-32)29-15-11-46-30(16(15)12-45-29)14-7-19(43-2)31(20(8-14)44-3)50-33-28(41)26(39)24(37)22(10-35)49-33/h4-8,15-16,21-30,32-41H,9-12H2,1-3H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,32+,33-/m0/s1
Mol Wt
712.6980000000005
Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)OC[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])[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)c([H])c2[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Mol Log P
-1.854999999999995
Version
v1,v2
In Ch Ikey
WENLQSBQPMFCOA-NHADZOKISA-N
Ob Score
8.3026558.3026551528.3039.0476549.0476543349.048
Suppress
01
Tcm Name
杜仲
Tcm Name2
DU ZHONG
Mol2 Path
/TCM_database/2003_3d_all/5260.mol2
Reference
2
Num Hdonors
8
Tcm Name En
Eucommia
Drug Likeness
0.127
Num Hacceptors
17
Isomeric Smiles
COC1=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)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
Molecule Weight
712.77
Canonical Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)OC
Herb Alias Names
(+)-Medioresinol Di-O-|A-D-glucopyranoside(+)-Medioresinol di-O-beta-D-glucopyranoside88142-63-6(+)-Mediresinol Di-O-beta-D-glucopyranosideHY-N8209AKOS040762032CS-0140306(+)-Medioresinol Di-O-??-D-glucopyranosideE88795(2S,3R,4S,5S,6R)-2-(4-((1S,3aR,4S,6aR)-4-(3,5-Dimethoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Molecular Weight
712.260
Molecular Weight
712.77
Molecular Formula
C33H44O17
Molecular Formula
C33H44O17
Molecular Formula
C33H44O17
Num Rotatable Bonds
11
Link Ingredient Id
10203.0
Fda Maximum Daily Dose (Fdamdd)
0.0070.023
Quantitative Estimate Of Drug Likeness（Qed）
0.127