13-alpha-Hydroxymultiflorine
PubChem CID: 15939900
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| Compound Synonyms | 13-alpha-Hydroxymultiflorine, InChI=1/C15H22N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,10-11,13-15,19H,2,4-9H2/t10?,11?,13-,14-,15-/m0/s |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CC(CC4CCCCC43)C2C1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O[C@H]CCN[C@@H]C6)[C@H]C[C@@H]C6)[C@@H]NC6)C=CC=O)C6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1CCN2CC3CC(CN4CCCCC34)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22N2O2 |
| Scaffold Graph Node Bond Level | O=C1C=CN2CC3CC(CN4CCCCC34)C2C1 |
| Inchi Key | WADQXAAHRPKPQW-RCZQDCHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 13α-hydroxy multiflorine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CN1C=CC(=O)CC1, CO |
| Compound Name | 13-alpha-Hydroxymultiflorine |
| Exact Mass | 262.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,10-11,13-15,19H,2,4-9H2/t10-,11-,13-,14+,15-/m0/s1 |
| Smiles | C1CN2C[C@@H]3C[C@H]([C@@H]2C[C@H]1O)CN4[C@@H]3CC(=O)C=C4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
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