2-Hydroxy-4-methoxypterocarpin
PubChem CID: 44257464
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| Compound Synonyms | 2-Hydroxy-4-methoxypterocarpin, 2-Hydroxy-3,4-dimethoxy-8,9-methylenedioxypterocarpan, 16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13,15,17-hexaen-15-ol, 16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol, LMPK12070090, 131442-28-9 |
|---|---|
| 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 | COccO)cccc6OC)))OCCC6Occ5cccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 |
| Inchi Key | GPFUEUABGPAZKE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-hydroxy-4-methoxy pterocarpin(2-hydroxy-3,4-dimethoxy-8,9-methylene dioxypterocarpan) |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cO, cOC |
| Compound Name | 2-Hydroxy-4-methoxypterocarpin |
| 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/c1-20-17-11(19)3-9-15-10(6-22-16(9)18(17)21-2)8-4-13-14(24-7-23-13)5-12(8)25-15/h3-5,10,15,19H,6-7H2,1-2H3 |
| Smiles | COC1=C(C=C2C3C(COC2=C1OC)C4=CC5=C(C=C4O3)OCO5)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Reference:ISBN:9788172363093