2-Methoxymedicarpin
PubChem CID: 12218868
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Methoxymedicarpin, 3-hydroxy-2,9-dimethoxypterocarpan, CHEBI:174864, LMPK12070063, 2,9-dimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromen-3-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccccc6)OCC5COcc6ccOC))cc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from root crowns of Pisum sativum (pea). 3-Hydroxy-2,9-dimethoxypterocarpan is found in green vegetables and common pea. |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Inchi Key | YVBGQNQUTOVRER-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 2-Methoxymedicarpin, 3-Hydroxy-2,9-dimethoxypterocarpan, 2-methoxymedicarpin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 2-Methoxymedicarpin |
| Kingdom | Organic compounds |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-14-7-13(18)16(20-2)6-11(14)17(12)22-15(10)5-9/h3-7,12,17-18H,8H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C3COC4=CC(=C(C=C4C3O2)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pterocarpans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all