IngredientID 3497
3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one
C16H12O8
Relationship Network
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Herb: 1Ingredient: 1Target: 9Links: 19
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3497
- Core Entity Id
- 7072
- Source Entity Count
- 1
- Preferred Name
- 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one
- Name En
- Pubchem Id
- 12133004
- Smiles Canonical
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
- Molecular Formula
- C16H12O8
- Molecular Weight
- 332.2640
- Inchikey
- CFCHRLUZDGKQII-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O8/c1-23-7-4-2-6(3-5-7)15-13(21)10(18)8-9(17)11(19)12(20)14(22)16(8)24-15/h2-5,17,19-22H,1H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
- Cas Id
- Ob Score
- 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
3,5,6,7,8-Pentahydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,6,7,8-Pentahydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7,8-Pentahydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
762274-41-9
Role
alias
Source
HERB_v2
Preferred
No
Name
762274-41-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90478219
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90478219
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,6,7,8-Pentahydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one4H-1-Benzopyran-4-one, 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-762274-41-9DTXSID90478219
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007551
Tcmid
16839
Pub Chem
12133004
Tcmbank
TCMBANKIN039992
Etcm Ingredient
3,5,6,7,8-Pentahydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Itcmdb Generated
ITX-INGREDIENT-C81A67E6D93A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12O8/c1-23-7-4-2-6(3-5-7)15-13(21)10(18)8-9(17)11(19)12(20)14(22)16(8)24-15/h2-5,17,19-22H,1H3
Mol Wt
332.264
Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
Mol Log P
1.996600000000001
In Ch Ikey
CFCHRLUZDGKQII-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16852.mol2
Reference
3890
Num Hdonors
5
Drug Likeness
0.354
Num Hacceptors
8
Isomeric Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O
Herb Alias Names
762274-41-93,5,6,7,8-Pentahydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one4H-1-Benzopyran-4-one, 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-DTXSID90478219
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)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.354