ITCMDBv1
IngredientID 3465

3,4′-o-dimethylellagic acid

C16H10O8

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Herb: 1Ingredient: 1Target: 13Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3465
Core Entity Id
7037
Source Entity Count
1
Preferred Name
3,4′-o-dimethylellagic acid
Name En
Pubchem Id
5491816
Smiles Canonical
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)O
Molecular Formula
C16H10O8
Molecular Weight
330.2480
Inchikey
SUBZWRYOAOVYOC-UHFFFAOYSA-N
Inchi
InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)O
Cas Id
Ob Score
Mol Logp
1.9188
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.4220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3,4′-O-Dimethylellagic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4'-O-dimethylellagic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4′-O-Dimethylellagic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4′-O-dimethylellagic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4′-o-dimethylellagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4′-o-dimethylellagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,8-dihydroxy-3,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,8-Di-O-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,8-Di-O-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2E2EZ9Z3BH
Role
alias
Source
itcmdb_public
Preferred
No
Name
2E2EZ9Z3BH
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4'-Di-O-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4'-Di-O-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4'-O-Dimethylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4'-O-Dimethylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
57499-59-9
Role
alias
Source
HERB_v2
Preferred
No
Name
57499-59-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175203
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175203
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20206108
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20206108
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,8-dihydroxy-3,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,4'-O-dimethylellagic acid(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,8-dihydroxy-3,7-dimethoxy-2,8-Di-O-methylellagic acid2E2EZ9Z3BH3,4'-Di-O-methylellagic acid57499-59-96,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneCHEBI:175203DTXSID20206108[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,8-dihydroxy-3,7-dimethoxy-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007509
Tcmid
41045
Sym Map
SMIT21012
Pub Chem
5491816
Tcmbank
TCMBANKIN009002
Etcm Ingredient
3,4'-O-dimethylellagic acid
Itcmdb Generated
ITX-INGREDIENT-6C43949CA43DITX-INGREDIENT-6F8E09894D75

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3
Mol Wt
330.248
Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)O
Mol Log P
1.9188
Version
v2
In Ch Ikey
SUBZWRYOAOVYOC-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.422
Num Hacceptors
8
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)O
Canonical Smiles
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)O
Herb Alias Names
3,4'-Di-O-methylellagic acid57499-59-92,8-Di-O-methylellagic acid3,4'-O-Dimethylellagic acid6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,8-dihydroxy-3,7-dimethoxy-[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,8-dihydroxy-3,7-dimethoxy-2E2EZ9Z3BHDTXSID20206108CHEBI:175203
Molecular Weight
330.040
Molecular Formula
C16H10O8
Molecular Formula
C16H10O8
Molecular Formula
C16H10O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.580
Quantitative Estimate Of Drug Likeness（Qed）
0.422