Oryzafuran
PubChem CID: 10087098
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| Compound Synonyms | Oryzafuran, CHEBI:66837, methyl 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate, Q27135471, 2-(3,4-dihydroxyphenyl)-4,6-dihydroxybenzofuran-3-carboxylic acid methyl ester, 844472-31-7 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C16H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVFAKXZUPQTNKN-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.777 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.647 |
| Compound Name | Oryzafuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.610051695652174 |
| Inchi | InChI=1S/C16H12O7/c1-22-16(21)14-13-11(20)5-8(17)6-12(13)23-15(14)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 |
| Smiles | COC(=O)C1=C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all