3,4'-Di-O-methylellagic acid
PubChem CID: 5491816
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| Compound Synonyms | 3,4'-Di-O-methylellagic acid, 57499-59-9, 3,4'-O-Dimethylellagic acid, 2,8-Di-O-methylellagic acid, 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, (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-, 2E2EZ9Z3BH, DTXSID20206108, CHEBI:175203, AKOS040734715, FD74035, FS-8000, 2,8-Dihydroxy-3,7-dimethoxychromeno[5,4,3-cde]chromene-5,10-dione, 2,8-Dihydroxy-3,7-dimethoxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 6,14-Dimethoxy-7,13-bis(oxidanyl)-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(14),1(14),4(16),5,7,11(15),12-hexaene-3,10-dione, 7,13-dihydroxy-6,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C(C)CC4CCCC1C4C23 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | COcccc=O)occc6cc%10O))oc=O)c6ccc%10OC)))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Tannins |
| Description | Constituent of the Java plum (Eugenia jambolana). 2,8-Dimethylellagic acid is found in fruits. |
| Scaffold Graph Node Level | OC1OC2CCCC3C(O)OC4CCCC1C4C23 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac 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 |
| Class | Tannins |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O8 |
| Scaffold Graph Node Bond Level | O=c1oc2cccc3c(=O)oc4cccc1c4c23 |
| Inchi Key | SUBZWRYOAOVYOC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,8-Di-O-methylellagic acid, 2,8-Dimethylellagic acid, 3,4'-Di-O-methylellagic acid, 3,4'-O-Dimethylellagic acid, 2,8-Di-O-methylellagate, 3,4'-di-o-methyl-ellagic acid, 3,4’-di-o-methylellagic, ellagic acid,3,4,'-di-o-methyl |
| Substituent Name | Hydrolyzable tannin, Ellagic_acid, Isocoumarin, Coumarin, 2-benzopyran, 1-benzopyran, Methoxyphenol, Benzopyran, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Dicarboxylic acid or derivatives, Heteroaromatic compound, Lactone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 3,4'-Di-O-methylellagic acid |
| Kingdom | Organic compounds |
| Exact Mass | 330.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 330.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| 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 |
| Smiles | COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydrolyzable tannins |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:ISBN:9788172361150