Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 8Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7176
- Core Entity Id
- 11158
- Source Entity Count
- 1
- Preferred Name
- 5-o-methylgenistein
- Name En
- Pubchem Id
- 5748551
- Smiles Canonical
- COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- YSINCDVRUMTOPK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-O-Methylgenistein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-O-methylgenistein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-o-methylgenistein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-o-methylgenistein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4569-98-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4569-98-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5--O-Methylgenistein
Role
alias
Source
itcmdb_public
Preferred
No
Name
5--O-Methylgenistein
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoprunetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoprunetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q2UG76ML8U
Role
alias
Source
HERB_v2
Preferred
No
Name
Q2UG76ML8U
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Q2UG76ML8U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Q2UG76ML8U
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4569-98-64H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-5--O-Methylgenistein7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-oneIsoprunetinQ2UG76ML8UUNII-Q2UG76ML8U
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011862
Npass
NPC7013
Tcmid
36229
Pub Chem
5748551
Tcmbank
TCMBANKIN005114
Etcm Ingredient
5-O-methylgenistein
Itcmdb Generated
ITX-INGREDIENT-099C396A57C8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Mol Wt
284.267
Smiles
COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O
Mol Log P
2.879800000000002
In Ch Ikey
YSINCDVRUMTOPK-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.756
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O
Canonical Smiles
COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O
Herb Alias Names
Isoprunetin4569-98-65--O-Methylgenistein4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-oneQ2UG76ML8U7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-oneUNII-Q2UG76ML8U
Molecular Weight
284.070
Molecular Weight
284.26 g/mol
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.338
Quantitative Estimate Of Drug Likeness（Qed）
0.756