ITCMDBv1
IngredientID 6545

5,6,4'-trihydroxy-7,3'-dimethoxyflavone

C17H14O7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6545
Core Entity Id
10453
Source Entity Count
1
Preferred Name
5,6,4'-trihydroxy-7,3'-dimethoxyflavone
Name En
Pubchem Id
10359254
Smiles Canonical
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)O
Molecular Formula
C17H14O7
Molecular Weight
330.2920
Inchikey
LRUIASUJJNMESX-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)O
Cas Id
Ob Score
Mol Logp
2.5940
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.6330
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5,6,4'-Trihydroxy-7,3'-Dimethoxyflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,6,4'-Trihydroxy-7,3'-Dimethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6,4'-Trihydroxy-7,3'-dimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,4'-Trihydroxy-7,3'-dimethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,4'-trihydroxy-7,3'-dimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,6,4'-trihydroxy-7,3'-dimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
塔花百里香*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TA HUA BAI LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
3',7-dimethoxy-5,6,4'-trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',7-dimethoxy-5,6,4'-trihydroxyflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
3',7-dimethoxy-5,6,4'-trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',7-dimethoxy-5,6,4'-trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,6-Trihydroxy-3',7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,6-Trihydroxy-3',7-dimethoxyflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,6,4'-Trihydroxy-7,3'-dimethoxyflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,6,4'-trihydroxy-7,3'-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4h-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4h-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyluteolin 7,3'-dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxyluteolin 7,3'-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyluteolin 7,3'-dimethyl ether
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-Hydroxyluteolin 7,3'-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4460471
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4460471
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111237
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111237
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111237
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111237
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-9424290348
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-9424290348
Role
alias
Source
TCMBank
Preferred
No
Name
NP-011958
Role
alias
Source
SymMap_v2
Preferred
No
Name
NP-011958
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6238427
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6238427
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6238427
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL6238427
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

塔花百里香*TA HUA BAI LI XIANG3',7-dimethoxy-5,6,4'-trihydroxyflavone4',5,6-Trihydroxy-3',7-dimethoxyflavone5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4h-chromen-4-one5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one6-Hydroxyluteolin 7,3'-dimethyl etherCHEMBL4460471LMPK12111237MCULE-9424290348NP-011958SCHEMBL6238427

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011086
Npass
NPC248310
Tcmid
21693
Sym Map
SMIT18008
Tcm Id
1180211803
Pub Chem
10359254
Tcmbank
TCMBANKIN038475
Etcm Ingredient
5,6,4'-Trihydroxy-7,3'-dimethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-54FB94E590D8

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3
Mol Wt
330.292
Mol Log P
2.594000000000002
Version
v1,v2
In Ch Ikey
LRUIASUJJNMESX-UHFFFAOYSA-N
Suppress
0
Tcm Name
塔花百里香*
Tcm Name2
TA HUA BAI LI XIANG
Mol2 Path
/TCM_database/2007_3d_all/21709.mol2
Reference
1521, 5378
Num Hdonors
3
Drug Likeness
0.633
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)O
Herb Alias Names
6-Hydroxyluteolin 7,3'-dimethyl ether5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-oneSCHEMBL6238427CHEMBL4460471LMPK121112375,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one3',7-dimethoxy-5,6,4'-trihydroxyflavone
Molecular Weight
330.070
Molecular Weight
330.29 g/mol
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.448
Quantitative Estimate Of Drug Likeness（Qed）
0.633