Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6553
- Core Entity Id
- 10462
- Source Entity Count
- 1
- Preferred Name
- 5,6,7,4'-tetrahydroxy-8-methoxyisoflavone
- Name En
- Pubchem Id
- 44257374
- Smiles Canonical
- COC1=C2C(=C(C(=C1O)O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- NHKRWDZHHWTCAH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-22-16-14(21)13(20)12(19)10-11(18)9(6-23-15(10)16)7-2-4-8(17)5-3-7/h2-6,17,19-21H,1H3
- Isomeric Smiles
- COC1=C2C(=C(C(=C1O)O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2910
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6,7,4'-Tetrahydroxy-8-Methoxyisoflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,6,7,4'-Tetrahydroxy-8-Methoxyisoflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,7,4'-tetrahydroxy-8-methoxyisoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6,7,4'-tetrahydroxy-8-methoxyisoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,6,7,4'-tetrahydroxy-8-methoxyisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,6,7-trihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
94411-01-5
Role
alias
Source
HERB_v2
Preferred
No
Name
94411-01-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050443
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050443
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050443
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12050443
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,6,7-trihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one94411-01-5LMPK12050443
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011094
Npass
NPC56836
Tcmid
21114
Sym Map
SMIT17911
Pub Chem
44257374
Tcmbank
TCMBANKIN046826
Etcm Ingredient
5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone
Itcmdb Generated
ITX-INGREDIENT-5A9F918E0446
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H12O7/c1-22-16-14(21)13(20)12(19)10-11(18)9(6-23-15(10)16)7-2-4-8(17)5-3-7/h2-6,17,19-21H,1H3
Mol Wt
316.265
Smiles
COC1=C2C(=C(C(=C1O)O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O
Mol Log P
2.291000000000001
Version
v1,v2
In Ch Ikey
NHKRWDZHHWTCAH-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21130.mol2
Reference
1521, 2452
Num Hdonors
4
Drug Likeness
0.535
Num Hacceptors
7
Isomeric Smiles
COC1=C2C(=C(C(=C1O)O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O
Canonical Smiles
COC1=C2C(=C(C(=C1O)O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O
Herb Alias Names
LMPK120504435,6,7-trihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one94411-01-5
Molecular Weight
316.060
Molecular Weight
316.26 g/mol
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.535