Rotenol
PubChem CID: 44257420
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| Compound Synonyms | Rotenol, SCHEMBL1934355, PNGWMVLNWUQYJN-PQJIZZRHSA-N, LMPK12060059 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCC2CCCC2C1)C1CCCC2CCCCC21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COcccccc6OC))))OCCC6C=O)cccccc6O))C[C@@H]O5)C=C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC(C1CCC2OCCC2C1)C1CCOC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6,7-dimethoxy-3,4-dihydro-2H-chromen-4-yl)-[(2R)-4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O6 |
| Scaffold Graph Node Bond Level | O=C(c1ccc2c(c1)CCO2)C1CCOc2ccccc21 |
| Inchi Key | PNGWMVLNWUQYJN-PQJIZZRHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | rotenol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Rotenol |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| 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/C23H24O6/c1-12(2)18-10-16-17(29-18)6-5-14(23(16)25)22(24)13-7-8-28-19-11-21(27-4)20(26-3)9-15(13)19/h5-6,9,11,13,18,25H,1,7-8,10H2,2-4H3/t13?,18-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(O1)C=CC(=C2O)C(=O)C3CCOC4=CC(=C(C=C34)OC)OC |
| 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 Indigofera Tinctoria (Plant) Rel Props:Reference:ISBN:9788172362300