Relationship Network
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Herb: 1Ingredient: 1Target: 24Links: 25
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 390
- Core Entity Id
- 3627
- Source Entity Count
- 1
- Preferred Name
- 2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chromone
- Name En
- Pubchem Id
- 10359384
- Smiles Canonical
- COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Molecular Formula
- C16H12O8
- Molecular Weight
- 332.2640
- Inchikey
- HKEQVXVLTOSXLQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3
- Isomeric Smiles
- COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Cas Id
- Ob Score
- 14.8350
- Mol Logp
- 1.9966
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(3,5-Dihydroxy-4-Methoxy-Phenyl)-3,5,7-Trihydroxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(3,5-Dihydroxy-4-Methoxy-Phenyl)-3,5,7-Trihydroxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16805-10-0
Role
alias
Source
HERB_v2
Preferred
No
Name
16805-10-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4h-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4h-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8NQ5Q3Q5ES
Role
alias
Source
HERB_v2
Preferred
No
Name
8NQ5Q3Q5ES
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484633
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484633
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20438720
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20438720
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavone, 3,3',5,5',7-pentahydroxy-4'-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 3,3',5,5',7-pentahydroxy-4'-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8NQ5Q3Q5ES
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8NQ5Q3Q5ES
Role
alias
Source
HERB_v2
Preferred
No
Name
mearnsetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
mearnsetin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16805-10-02-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4-chromenone2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4h-1-benzopyran-4-one2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-8NQ5Q3Q5ESCHEMBL484633DTXSID20438720Flavone, 3,3',5,5',7-pentahydroxy-4'-methoxy-UNII-8NQ5Q3Q5ESmearnsetin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003919
Npass
NPC50403
Tcmsp
MOL007447
Sym Map
SMIT08885
Pub Chem
10359384
Tcmbank
TCMBANKIN000908
Etcm Ingredient
2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chromone
Itcmdb Generated
ITX-INGREDIENT-5C558BC4C7DC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3
Mol Wt
332.264
Smiles
COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Mol Log P
1.996600000000001
Version
v1,v2
In Ch Ikey
HKEQVXVLTOSXLQ-UHFFFAOYSA-N
Ob Score
14.83514.8350836714.835084
Suppress
0
Num Hdonors
5
Drug Likeness
0.48
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecule Weight
332.28
Canonical Smiles
COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
mearnsetin16805-10-02-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4h-1-benzopyran-4-one8NQ5Q3Q5ESDTXSID204387204H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-Flavone, 3,3',5,5',7-pentahydroxy-4'-methoxy-UNII-8NQ5Q3Q5ESCHEMBL484633
Molecular Weight
332.050
Molecular Weight
332.26 g/mol
Molecular Formula
C16H12O8
Molecular Formula
C16H12O8
Molecular Formula
C16H12O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.550
Quantitative Estimate Of Drug Likeness（Qed）
0.480