Barbacarpan
PubChem CID: 91895478
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Barbacarpan, 213912-46-0, (5bR,11bR)-1,2,5b,11b-Tetrahydro-2-(1-methylethenyl)-6H-furo[2',3':6,7]benzofuro[3,2-c][1]benzopyran-9-ol, AKOS032961797, FS-9563, CS-0023517, (1R,12R)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaen-16-ol |
|---|---|
| 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)CCC1C2CC2C3CCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | CC=C)COccC5)cO[C@@H][C@H]c5cc9)))COcc6cccc6)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OCC1C3CCC4OCCC4C3OC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaen-16-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCC1c3ccc4c(c3OC21)CCO4 |
| Inchi Key | MVIZRSMIUOYJNY-NUSPTKLCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | barbacarpan |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, cO, cOC |
| Compound Name | Barbacarpan |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O4/c1-10(2)17-8-14-16(23-17)6-5-12-15-9-22-18-7-11(21)3-4-13(18)20(15)24-19(12)14/h3-7,15,17,20-21H,1,8-9H2,2H3/t15-,17?,20-/m0/s1 |
| Smiles | CC(=C)C1CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)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 Crotalaria Barbata (Plant) Rel Props:Reference:ISBN:9770972795006