Lathycarpin
PubChem CID: 44257491
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lathycarpin, 6a-Hydroxy-2,3-dimethoxy-8,9-methylenedioxypterocarpan, 15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-1-ol, 15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13,15,17-hexaen-1-ol, CHEBI:186287, LMPK12070137 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccOCCCc6cc%10OC)))))Occ5cccc6)OCO5))))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Description | Phytoalexin from leaves of Lathyrus sativus (chickling pea). Lathycarpin is found in grass pea and pulses. |
| Scaffold Graph Node Level | C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-1-ol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 |
| Inchi Key | OPUNZSMLSXSMJN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 6a-Hydroxy-2,3-dimethoxy-8,9-methylenedioxypterocarpan, Lathycarpin, lathycarpin |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, cOC |
| Compound Name | Lathycarpin |
| Kingdom | Organic compounds |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H16O7/c1-20-13-3-9-11(5-14(13)21-2)22-7-18(19)10-4-15-16(24-8-23-15)6-12(10)25-17(9)18/h3-6,17,19H,7-8H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O)OC |
| 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 Lathyrus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all