Isomedicarpin
PubChem CID: 13803637
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| Compound Synonyms | Isomedicarpin, 9-Hydroxy-3-methoxypterocarpan, 74560-05-7, 3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol, 3-methoxy-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-9-ol, (6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol, SCHEMBL12912390, LMPK12070030 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccccc6)OCCC6Occ5cccc6)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of Psophocarpus tetragonolobus (winged bean). Isomedicarpin is found in winged bean and pulses. |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-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 | C16H14O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Inchi Key | YHZDBBUEVZEOIY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 9-Hydroxy-3-methoxypterocarpan, Isomedicarpin, 9-hydroxy-3-methoxypterocarpan |
| Substituent Name | Furanoisoflavonoid skeleton, Coumaronochromone, Pterocarpan, Isoflavanol, Isoflavan, 1-benzopyran, Benzopyran, Chromane, Benzofuran, Anisole, Alkyl aryl ether, Benzenoid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Isomedicarpin |
| Kingdom | Organic compounds |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| 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/C16H14O4/c1-18-10-3-5-12-14(7-10)19-8-13-11-4-2-9(17)6-15(11)20-16(12)13/h2-7,13,16-17H,8H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3C(CO2)C4=C(O3)C=C(C=C4)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 Psophocarpus Tetragonolobus (Plant) Rel Props:Source_db:fooddb_chem_all