IngredientID 3519
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromone
C18H16O9
Relationship Network
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Herb: 1Ingredient: 1Target: 13Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3519
- Core Entity Id
- 7098
- Source Entity Count
- 1
- Preferred Name
- 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromone
- Name En
- Pubchem Id
- 15290461
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O)O
- Molecular Formula
- C18H16O9
- Molecular Weight
- 376.3170
- Inchikey
- BWMPBUKVVAIQMC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O9/c1-24-9-5-4-7(6-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O)O
- Cas Id
- Ob Score
- 17.8440
- Mol Logp
- 2.3082
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5,7-Trihydroxy-2-(3-Hydroxy-4-Methoxy-Phenyl)-6,8-Dimethoxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,5,7-Trihydroxy-2-(3-Hydroxy-4-Methoxy-Phenyl)-6,8-Dimethoxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromen-4-one3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-chromenone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007578
Tcmsp
MOL009159
Sym Map
SMIT10326
Pub Chem
15290461
Tcmbank
TCMBANKIN024091
Etcm Ingredient
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromone
Itcmdb Generated
ITX-INGREDIENT-C32C7D4E389A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H16O9/c1-24-9-5-4-7(6-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3
Mol Wt
376.317
Mol Log P
2.308200000000001
Version
v1,v2
In Ch Ikey
BWMPBUKVVAIQMC-UHFFFAOYSA-N
Ob Score
17.84417.8443198917.84432
Suppress
0
Num Hdonors
4
Drug Likeness
0.54
Num Hacceptors
9
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O)O
Molecule Weight
376.34
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O)O
Molecular Weight
376.080
Molecular Weight
376.34
Molecular Formula
C18H16O9
Molecular Formula
C18H16O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.060
Quantitative Estimate Of Drug Likeness（Qed）
0.540