2,3-Di-O-methylellagic acid
PubChem CID: 5316858
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| Compound Synonyms | 2,3-Di-O-methylellagic acid, 3,4-di-o-methylellagic acid, SCHEMBL940860, CHEBI:175201, DTXSID301309848, 52600-48-3, 13,14-dihydroxy-6,7-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, 6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of the Chinese tallowtree (Sapium sebiferum). 2,3-Dimethylellagic acid is found in fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Prediction Hob | 1.0 |
| Class | Tannins |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C16H10O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMPZOHHHRRENRS-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.241 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.453 |
| Synonyms | 2,3-Di-O-methylellagic acid, 2,3-Dimethylellagic acid, 2,3-Di-O-methylellagate |
| Substituent Name | Hydrolyzable tannin, Ellagic_acid, 7,8-dihydroxycoumarin, Isocoumarin, Coumarin, 2-benzopyran, 1-benzopyran, Benzopyran, 1,2-diphenol, 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 |
| Compound Name | 2,3-Di-O-methylellagic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 330.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.768870933333334 |
| Inchi | InChI=1S/C16H10O8/c1-21-8-4-6-10-9-5(15(19)24-14(10)12(8)22-2)3-7(17)11(18)13(9)23-16(6)20/h3-4,17-18H,1-2H3 |
| Smiles | COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)O)C(=O)O2)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all