Pterocarpan
PubChem CID: 6451349
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| Compound Synonyms | Pterocarpan, 2035-50-9, 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene, 6a,11a-Dihydro-6H-benzofuro(3,2-c)(1)benzopyran, 6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-, chromanocumaran, SCHEMBL1411892, CHEBI:73033, DTXSID10942508, 6a,11a-dihydro-6h-benzofuro[3,2-c]chromene, C22071, Q27140248, 6a,11a-Dihydro-6H-[1]benzofuro[3,2-c][1]benzopyran |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | cccccc6)COccC5CO9)))cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZEPVVDVBJUKSG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.814 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.556 |
| Synonyms | pterocarpan, pterocarpans |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | Pterocarpan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.25 |
| 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 |
| Esol | -3.7372587411764706 |
| Inchi | InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2 |
| Smiles | C1C2C(C3=CC=CC=C3O1)OC4=CC=CC=C24 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pterocarpans |
| Np Classifier Superclass | Isoflavonoids |
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