2,3,9-Trimethoxypterocarpan
PubChem CID: 11151159
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3,9-trimethoxypterocarpan, 2-Methoxyhomopterocarpin, CHEMBL469708, SCHEMBL14479707, CHEBI:175030, LMPK12070064, 2,3,9-trimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromene |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Description | Isolated from Pisum sativum (pea). 2,3,9-Trimethoxypterocarpan is found in pulses and common pea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCRBPIBUMBLGCZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.441 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.395 |
| Synonyms | 2-Methoxyhomopterocarpin, 2,3,9-Trimethoxypterocarpan, 239-Trimethoxypterocarpan |
| Compound Name | 2,3,9-Trimethoxypterocarpan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9110763565217397 |
| Inchi | InChI=1S/C18H18O5/c1-19-10-4-5-11-13-9-22-14-8-17(21-3)16(20-2)7-12(14)18(13)23-15(11)6-10/h4-8,13,18H,9H2,1-3H3 |
| Smiles | COC1=CC2=C(C=C1)C3COC4=CC(=C(C=C4C3O2)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pterocarpans |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Platymiscium Floribundum (Plant) Rel Props:Source_db:npass_chem_all