Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 15Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22581
- Core Entity Id
- 28283
- Source Entity Count
- 1
- Preferred Name
- Isoduartin
- Name En
- Pubchem Id
- 10065329
- Smiles Canonical
- COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC
- Molecular Formula
- C18H20O6
- Molecular Weight
- 332.3520
- Inchikey
- BHZCUYWXAHPWFV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H20O6/c1-21-14-7-5-12(15(20)18(14)23-3)11-8-10-4-6-13(19)17(22-2)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3
- Isomeric Smiles
- COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC
- Cas Id
- 101153-40-6
- Ob Score
- 74.1070
- Mol Logp
- 2.8423
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoduartin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(±)-isoduartin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoduartin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoduartin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoduartin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isoduartin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
101153-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
101153-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2',7-dihydroxy-3',4',8-trimethoxyisoflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',7-dihydroxy-3',4',8-trimethoxyisoflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510553
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510553
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12080041
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12080041
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(±)-isoduartin(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan101153-40-62',7-dihydroxy-3',4',8-trimethoxyisoflavan3-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-olCHEMBL510553LMPK12080041
Cross References
Trusted external identifiers retained for this final record.
Cas
101153-40-6
Herb
HBIN030698
Npass
NPC248727
Tcmid
11401
Tcmsp
MOL002985
Sym Map
SMIT05131
Pub Chem
10065329
Tcmbank
TCMBANKIN045398
Etcm Ingredient
(±)-isoduartin
Itcmdb Generated
ITX-INGREDIENT-8BC0AE23B5F8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H20O6/c1-21-14-7-5-12(15(20)18(14)23-3)11-8-10-4-6-13(19)17(22-2)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3
Mol Wt
332.352
Cas Id
101153-40-6
Smiles
COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC
Mol Log P
2.842300000000001
Version
v1,v2
In Ch Ikey
BHZCUYWXAHPWFV-UHFFFAOYSA-N
Ob Score
74.10774.1071309674.107131
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/11404.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.896
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC
Molecule Weight
332.38
Canonical Smiles
COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC
Herb Alias Names
(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavanCHEMBL510553LMPK12080041101153-40-62',7-dihydroxy-3',4',8-trimethoxyisoflavan3-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol
Molecular Weight
332.130
Molecular Weight
332.35
Molecular Formula
C18H20O6
Molecular Formula
C18H20O6
Molecular Formula
C18H20O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.514
Quantitative Estimate Of Drug Likeness（Qed）
0.896