IngredientID 8699
8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone
C31H20O10
Relationship Network
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Herb: 5Ingredient: 1Target: 3Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8699
- Core Entity Id
- 12838
- Source Entity Count
- 1
- Preferred Name
- 8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone
- Name En
- Pubchem Id
- 5494868
- Smiles Canonical
- COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
- Molecular Formula
- C31H20O10
- Molecular Weight
- 552.4910
- Inchikey
- OIFVLHZEBAXHPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13,32-35,38H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
- Cas Id
- 2608-21-1
- Ob Score
- 2.4589
- Mol Logp
- 5.4370
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-[5-(5,7-Dihydroxy-4-Keto-Chromen-2-Yl)-2-Hydroxy-Phenyl]-5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2608-21-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2608-21-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7'-O-Methylamentoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7'-O-Methylamentoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[3-(4-Oxo-5,7-dihydroxy-4H-1-benzopyran-2-yl)-6-hydroxyphenyl]-2-(4-hydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[3-(4-Oxo-5,7-dihydroxy-4H-1-benzopyran-2-yl)-6-hydroxyphenyl]-2-(4-hydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AL6OQW24CT
Role
alias
Source
HERB_v2
Preferred
No
Name
AL6OQW24CT
Role
alias
Source
itcmdb_public
Preferred
No
Name
SOTETSUFLAVONE
Role
alias
Source
HERB_v2
Preferred
No
Name
SOTETSUFLAVONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sotetsuflavon
Role
alias
Source
HERB_v2
Preferred
No
Name
Sotetsuflavon
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AL6OQW24CT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AL6OQW24CT
Role
alias
Source
itcmdb_public
Preferred
No
Name
7''''-O-methylamentoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[3-6-hydroxyphenyl]-2-5-hydroxy-7-methoxy-4h-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxy-phenyl)-7-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-2-chromenyl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUVVI
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS163366
Role
alias
Source
TCMBank
Preferred
No
Name
AK685726
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032945098
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50323197
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL450522
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5765
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8H8801
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N2199
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4467051
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC44351165
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2608-21-17'-O-Methylamentoflavone8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one8-[3-(4-Oxo-5,7-dihydroxy-4H-1-benzopyran-2-yl)-6-hydroxyphenyl]-2-(4-hydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-oneAL6OQW24CTSOTETSUFLAVONESotetsuflavonUNII-AL6OQW24CT7''''-O-methylamentoflavone8-[3-6-hydroxyphenyl]-2-5-hydroxy-7-methoxy-4h-1-benzopyran-4-one8-[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxy-phenyl)-7-methoxy-chromen-4-one8-[5-(5,7-dihydroxy-4-oxo-2-chromenyl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-chromenone8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-oneAC1NUVVIAIDS163366AK685726AKOS032945098BDBM50323197CHEMBL450522CS-5765CTK8H8801HY-N2199SCHEMBL4467051ZINC44351165
Cross References
Trusted external identifiers retained for this final record.
Cas
2608-21-1
Herb
HBIN013570HBIN044407
Npass
NPC290830
Tcmid
20091
Tcmsp
MOL005985
Sym Map
SMIT07666SMIT17764
Tcm Id
24984
Pub Chem
5494868
Tcmbank
TCMBANKIN061649
Etcm Ingredient
8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone
Itcmdb Generated
ITX-INGREDIENT-034116B19A04
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13,32-35,38H,1H3
Mol Wt
552.4910000000004
Cas Id
2608-21-1
Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
Mol Log P
5.437000000000006
Version
v1,v2
In Ch Ikey
OIFVLHZEBAXHPM-UHFFFAOYSA-N
Ob Score
2.4588611212.459
Suppress
0
Num Hdonors
5
Drug Likeness
0.19
Num Hacceptors
10
Isomeric Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
Molecule Weight
552.51
Canonical Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
Herb Alias Names
SOTETSUFLAVONE2608-21-1SotetsuflavonAL6OQW24CT8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one8-[3-(4-Oxo-5,7-dihydroxy-4H-1-benzopyran-2-yl)-6-hydroxyphenyl]-2-(4-hydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one7'-O-MethylamentoflavoneUNII-AL6OQW24CT
Molecular Weight
552.110
Molecular Weight
552.5 g/mol
Molecular Formula
C31H20O10
Molecular Formula
C31H20O10
Molecular Formula
C31H20O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.868
Quantitative Estimate Of Drug Likeness（Qed）
0.190