ITCMDBv1
IngredientID 5195

(3r)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychroman-4-one

C16H14O6

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5195
Core Entity Id
8962
Source Entity Count
1
Preferred Name
(3r)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychroman-4-one
Name En
Pubchem Id
14353662
Smiles Canonical
COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)O)O
Molecular Formula
C16H14O6
Molecular Weight
302.2820
Inchikey
DIBYNSQDXNQPSM-NSHDSACASA-N
Inchi
InChI=1S/C16H14O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-6,11,17,19-20H,7H2,1H3/t11-/m0/s1
Isomeric Smiles
COC1=C(C(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O)O
Cas Id
122587-88-6
Ob Score
52.0607
Mol Logp
2.1709
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.7360
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)-7-Hydroxychroman-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R)-3-(2,3-Dihydroxy-4-Methoxyphenyl)-7-Hydroxychroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3r)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R)-3-(2,3-dihydroxy-4-methoxy-phenyl)-7-hydroxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-7,2',3'-Trihydroxy-4'-methoxyisoflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-7,2',3'-Trihydroxy-4'-methoxyisoflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
122587-88-6
Role
alias
Source
HERB_v2
Preferred
No
Name
122587-88-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197254
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197254
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050471
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050471
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3R)-3-(2,3-dihydroxy-4-methoxy-phenyl)-7-hydroxy-chroman-4-one(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4-chromanone(3R)-7,2',3'-Trihydroxy-4'-methoxyisoflavanone122587-88-6CHEBI:197254LMPK12050471

Cross References

Trusted external identifiers retained for this final record.

Cas
122587-88-6
Herb
HBIN009495
Tcmsp
MOL002940
Sym Map
SMIT05089
Pub Chem
14353662
Tcmbank
TCMBANKIN035793
Etcm Ingredient
(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychroman-4-one
Itcmdb Generated
ITX-INGREDIENT-D3EB059D67DA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C16H14O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-6,11,17,19-20H,7H2,1H3/t11-/m0/s1
Mol Wt
302.2819999999999
Cas Id
122587-88-6
Mol Log P
2.170900000000001
Version
v1,v2
In Ch Ikey
DIBYNSQDXNQPSM-NSHDSACASA-N
Ob Score
52.0606996152.060752.061
Suppress
0
Num Hdonors
3
Drug Likeness
0.736
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O)O
Molecule Weight
302.3
Canonical Smiles
COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)O)O
Herb Alias Names
(3R)-7,2',3'-Trihydroxy-4'-methoxyisoflavanone(3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-oneCHEBI:197254LMPK12050471122587-88-6
Molecular Weight
302.080
Molecular Weight
302.28
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.048
Quantitative Estimate Of Drug Likeness（Qed）
0.736