ITCMDBv1
IngredientID 6945

5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-chromone

C19H18O8

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6945
Core Entity Id
10900
Source Entity Count
1
Preferred Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-chromone
Name En
Pubchem Id
16681753
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
Molecular Formula
C19H18O8
Molecular Weight
374.3450
Inchikey
XEHLDSAKZSXOFK-UHFFFAOYSA-N
Inchi
InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)17(13)21)11-7-10(20)16-12(27-11)8-15(25-3)19(26-4)18(16)22/h5-8,21-22H,1-4H3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
Cas Id
Ob Score
20.5698
Mol Logp
2.9056
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.7020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5-Hydroxy-2-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-6,7-Dimethoxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-2-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-6,7-Dimethoxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',5-Dihydroxy-3',5',6,7-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5-Dihydroxy-3',5',6,7-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,4'-Dihidroxy-6,7,3',5'-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,4'-Dihidroxy-6,7,3',5'-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
83133-17-9
Role
alias
Source
HERB_v2
Preferred
No
Name
83133-17-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000425
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000425
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000425
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1524286
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1524286
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2271N03
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2271N03
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001427
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001427
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001427
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000863593
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000863593
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000863593
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000440715
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4',5-Dihydroxy-3',5',6,7-tetramethoxyflavone5,4'-Dihidroxy-6,7,3',5'-tetramethoxyflavone5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4-chromenone5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one83133-17-9ACon1_000425CHEMBL1524286HMS2271N03MEGxp0_001427MLS000863593SMR000440715

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011579
Npass
NPC276409
Tcmsp
MOL012242
Sym Map
SMIT13027
Pub Chem
16681753
Tcmbank
TCMBANKIN030932

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)17(13)21)11-7-10(20)16-12(27-11)8-15(25-3)19(26-4)18(16)22/h5-8,21-22H,1-4H3
Mol Wt
374.3450000000001
Smiles
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
Mol Log P
2.905600000000001
Version
v1,v2
In Ch Ikey
XEHLDSAKZSXOFK-UHFFFAOYSA-N
Ob Score
20.5697967320.56979720.57
Suppress
0
Num Hdonors
2
Drug Likeness
0.702
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
Molecule Weight
374.37
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
Herb Alias Names
4',5-Dihydroxy-3',5',6,7-tetramethoxyflavone83133-17-95-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one5,4'-Dihidroxy-6,7,3',5'-tetramethoxyflavoneMLS000863593MEGxp0_001427CHEMBL1524286ACon1_000425HMS2271N03
Molecular Weight
374.3 g/mol
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
5