Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 24Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 349
- Core Entity Id
- 3308
- Source Entity Count
- 1
- Preferred Name
- 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-chromone
- Name En
- Pubchem Id
- 5386958
- Smiles Canonical
- COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC(=C(C=C3)O)O
- Molecular Formula
- C16H12O8
- Molecular Weight
- 332.2640
- Inchikey
- WLHKPDQFOBROCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O8/c1-23-16-13(22)11-9(19)5-10(20)12(21)15(11)24-14(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
- Isomeric Smiles
- COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC(=C(C=C3)O)O
- Cas Id
- Ob Score
- 13.6090
- Mol Logp
- 1.9966
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(3,4-Dihydroxyphenyl)-5,7,8-Trihydroxy-3-Methoxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-5,7,8-Trihydroxy-3-Methoxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
86749-51-1
Role
alias
Source
HERB_v2
Preferred
No
Name
86749-51-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-071925
Role
alias
Source
TCMBank
Preferred
No
Name
Gossypetin 3-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Gossypetin 3-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
HR3R23F5MD
Role
alias
Source
HERB_v2
Preferred
No
Name
HR3R23F5MD
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_005665
Role
alias
Source
TCMBank
Preferred
No
Name
NSC618929
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC618929
Role
alias
Source
TCMBank
Preferred
No
Name
NSC618929
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HR3R23F5MD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HR3R23F5MD
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-4H-1-benzopyran-4-one2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-4-chromenone2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxychromen-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-86749-51-1AIDS-071925Gossypetin 3-methyl etherHR3R23F5MDNCI60_005665NSC618929UNII-HR3R23F5MD
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003871
Npass
NPC287979
Tcmsp
MOL007290
Sym Map
SMIT08756
Pub Chem
5386958
Tcmbank
TCMBANKIN033250
Etcm Ingredient
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-chromone
Itcmdb Generated
ITX-INGREDIENT-3034D030636D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H12O8/c1-23-16-13(22)11-9(19)5-10(20)12(21)15(11)24-14(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
Mol Wt
332.2640000000001
Smiles
COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC(=C(C=C3)O)O
Mol Log P
1.996600000000001
Version
v1,v2
In Ch Ikey
WLHKPDQFOBROCS-UHFFFAOYSA-N
Ob Score
13.60913.6091186413.609119
Suppress
0
Num Hdonors
5
Drug Likeness
0.354
Num Hacceptors
8
Isomeric Smiles
COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC(=C(C=C3)O)O
Molecule Weight
332.28
Canonical Smiles
COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC(=C(C=C3)O)O
Herb Alias Names
Gossypetin 3-methyl etherGossypetin 3-methylether86749-51-1NSC618929HR3R23F5MDNSC-618929UNII-HR3R23F5MD2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxychromen-4-one2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-
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)
0.081
Quantitative Estimate Of Drug Likeness（Qed）
0.354