Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 14Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3731
- Core Entity Id
- 7334
- Source Entity Count
- 1
- Preferred Name
- 3',8-dihydroxyvestitol
- Name En
- Pubchem Id
- 14353659
- Smiles Canonical
- COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)O)OC2)O)O
- Molecular Formula
- C16H16O6
- Molecular Weight
- 304.2980
- Inchikey
- BPAJYCPZCVWTTL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H16O6/c1-21-12-5-3-10(13(18)15(12)20)9-6-8-2-4-11(17)14(19)16(8)22-7-9/h2-5,9,17-20H,6-7H2,1H3
- Isomeric Smiles
- COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)O)OC2)O)O
- Cas Id
- 122587-87-5
- Ob Score
- 82.3455
- Mol Logp
- 2.2363
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R)-3-(2,3-Dihydroxy-4-Methoxyphenyl)Chroman-7,8-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)chroman-7,8-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)chroman-7,8-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3r)-3-(2,3-dihydroxy-4-methoxyphenyl)chroman-7,8-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r)-3-(2,3-dihydroxy-4-methoxyphenyl)chroman-7,8-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3',8-dihydroxyvestitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3',8-dihydroxyvestitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3',8-dihydroxyvestitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R)-3 inverted exclamation marka,8-Dihydroxyvestitol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3 inverted exclamation marka,8-Dihydroxyvestitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3',8-Dihydroxyvestitol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3',8-Dihydroxyvestitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3-(2,3-dihydroxy-4-methoxy-phenyl)chroman-7,8-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
122587-87-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
122587-87-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2',3',7,8-tetrahydroxy-4'-methoxyisoflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',3',7,8-tetrahydroxy-4'-methoxyisoflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,3-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,3-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736130
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736130
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1089729
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1089729
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1100214
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1100214
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8456
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8456
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12992
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12992
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12080042
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12080042
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3, 8'-Dihydroxyvestitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R)-3, 8'-dihydroxyvestitol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3R)-3-(2,3-Dihydroxy-4-Methoxyphenyl)Chroman-7,8-Diol(3R)-3 inverted exclamation marka,8-Dihydroxyvestitol(3R)-3',8-Dihydroxyvestitol(3R)-3-(2,3-dihydroxy-4-methoxy-phenyl)chroman-7,8-diol(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan122587-87-52',3',7,8-tetrahydroxy-4'-methoxyisoflavan3-(2,3-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7,8-diolAKOS040736130CHEMBL1089729CS-1100214FS-8456HY-N12992LMPK12080042(3R)-3, 8'-Dihydroxyvestitol
Cross References
Trusted external identifiers retained for this final record.
Cas
122587-87-5
Herb
HBIN007831HBIN009496HBIN009502
Tcmid
42066
Tcmsp
MOL002941
Sym Map
SMIT05090SMIT19817
Tcm Id
8205
Pub Chem
1435365914353660
Tcmbank
TCMBANKIN012102TCMBANKIN032353TCMBANKIN024673
Etcm Ingredient
(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)chroman-7,8-diol
Itcmdb Generated
ITX-INGREDIENT-8ADD297B1B97ITX-INGREDIENT-5947EF3093D1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H16O6/c1-21-12-5-3-10(13(18)15(12)20)9-6-8-2-4-11(17)14(19)16(8)22-7-9/h2-5,9,17-20H,6-7H2,1H3InChI=1S/C16H16O6/c1-21-12-5-3-10(13(18)15(12)20)9-6-8-2-4-11(17)14(19)16(8)22-7-9/h2-5,9,17-20H,6-7H2,1H3/t9-/m0/s1
Mol Wt
304.298
Cas Id
122587-87-5
Smiles
COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)O)OC2)O)O
Mol Log P
2.236300000000002
Version
v1,v2
In Ch Ikey
BPAJYCPZCVWTTL-UHFFFAOYSA-NBPAJYCPZCVWTTL-VIFPVBQESA-N
Ob Score
82.34552482.3455244782.346
Suppress
0
Num Hdonors
4
Drug Likeness
0.635
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)O)OC2)O)OCOC1=C(C(=C(C=C1)[C@H]2CC3=C(C(=C(C=C3)O)O)OC2)O)O
Molecule Weight
304.32
Canonical Smiles
COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)O)OC2)O)O
Herb Alias Names
(3R)-3',8-Dihydroxyvestitol122587-87-5(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavanCHEMBL1089729LMPK12080042FS-84562',3',7,8-tetrahydroxy-4'-methoxyisoflavan3-(2,3-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-7,8-diol
Molecular Weight
304.090
Molecular Weight
304.29
Molecular Formula
C16H16O6
Molecular Formula
C16H16O6
Molecular Formula
C16H16O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.138
Quantitative Estimate Of Drug Likeness（Qed）
0.635