3,8-Dihydroxy-9-methoxypterocarpan
PubChem CID: 44257449
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| Compound Synonyms | 3,8-Dihydroxy-9-methoxypterocarpan, (6aR,11aR)-3,8-dihydroxy-9-methoxypterocarpan, SCHEMBL21168205, CHEBI:174726, LMPK12070056, (6aR, 11aR)-3,8-Dihydroxy-9-methoxypterocarpan, 9-methoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromene-3,8-diol |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Description | Constituent of Pterocarpus soyauxii. 3,8-Dihydroxy-9-methoxypterocarpan is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 2.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPPWIEZFMZZUPL-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.765 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.043 |
| Synonyms | (6aR,11aR)-3,8-Dihydroxy-9-methoxypterocarpan, 3,8-Dihydroxy-9-methoxypterocarpan |
| Substituent Name | Furanoisoflavonoid skeleton, Coumaronochromone, Pterocarpan, Isoflavanol, Isoflavan, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Benzofuran, Anisole, Alkyl aryl ether, Benzenoid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | 3,8-Dihydroxy-9-methoxypterocarpan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4901117428571435 |
| Inchi | InChI=1S/C16H14O5/c1-19-15-6-14-10(5-12(15)18)11-7-20-13-4-8(17)2-3-9(13)16(11)21-14/h2-6,11,16-18H,7H2,1H3 |
| Smiles | COC1=C(C=C2C3COC4=C(C3OC2=C1)C=CC(=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients