ITCMDBv1
IngredientID 3195

3,3'-di-o-methylellagic acid

C16H10O8

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Herb: 8Ingredient: 1Target: 24Links: 32
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3195
Core Entity Id
6738
Source Entity Count
1
Preferred Name
3,3'-di-o-methylellagic acid
Name En
Pubchem Id
5488919
Smiles Canonical
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O
Molecular Formula
C16H10O8
Molecular Weight
330.2480
Inchikey
KLAGYIBJNXLDTL-UHFFFAOYSA-N
Inchi
InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3
Isomeric Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O
Cas Id
124590-36-9
Ob Score
23.5315
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
3,3'-Di-O-Methylellagic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3'-Di-O-methylellagic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'-Di-O-methylellagic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-di-o-methylellagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'-di-o-methylellagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
石榴种子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI LIU ZHONG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pomelo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
124590-36-9
Role
alias
Source
TCMBank
Preferred
No
Name
2239-88-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2239-88-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2239-88-5
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-di-O-methylellagic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,3-di-o-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-di-o-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Di-O-methylellagate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Di-O-methylellagate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Di-O-methylellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Di-O-methylellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,13-dihydroxy-7,14-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
6,13-dihydroxy-7,14-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
CHEMBL487203
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487203
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20176918
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20176918
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_264874
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01280637
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

石榴种子SHI LIU ZHONG ZIPomelo(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy-124590-36-92239-88-53,3-di-o-methylellagic acid3,8-Di-O-methylellagate3,8-Di-O-methylellagic acid6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneCHEMBL487203DTXSID20176918Oprea1_264874ZINC01280637

Cross References

Trusted external identifiers retained for this final record.

Cas
124590-36-9
Herb
HBIN007193
Npass
NPC40702
Tcmid
410406343
Tcmsp
MOL008494
Sym Map
SMIT09777
Pub Chem
5488919
Tcmbank
TCMBANKIN042281
Etcm Ingredient
3,3'-Di-O-methylellagic acid
Itcmdb Generated
ITX-INGREDIENT-8D67CFED630A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3
Mol Wt
330.248
Cas Id
124590-36-9
Mol Log P
1.918800000000001
Version
v1,v2
In Ch Ikey
KLAGYIBJNXLDTL-UHFFFAOYSA-N
Ob Score
23.53152123.5315210323.532
Suppress
0
Tcm Name
石榴种子
Tcm Name2
SHI LIU ZHONG ZI
Mol2 Path
/TCM_database/2007_3d_all/06344.mol2
Reference
4792
Num Hdonors
2
Tcm Name En
Pomelo
Drug Likeness
0.422
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O
Molecule Weight
330.26
Canonical Smiles
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O
Herb Alias Names
2239-88-53,8-Di-O-methylellagic acid3,3-di-o-methylellagic acidCHEMBL4872036,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneDTXSID20176918(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy-6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione3,8-Di-O-methylellagate
Molecular Weight
330.040
Molecular Weight
330.25
Molecular Formula
C16H10O8
Molecular Formula
C16H10O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.462
Quantitative Estimate Of Drug Likeness（Qed）
0.422