(1S,10S,13R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one
PubChem CID: 102442792
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC34C(CCCC13)CCCC24 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C[C@H]C[C@@H]CC=O)[C@@H][C@@]C8)C6=CCCN6CCC%10 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC34C1CCCN3CCCC24 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,10S,13R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23NO |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC34C2=CCCN3CCCC14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZMYQBCMWCZCML-KLZCAUPSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8125 |
| Logs | -2.816 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.642 |
| Synonyms | natural-anhydrolycodoline |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CN(C)C |
| Compound Name | (1S,10S,13R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 245.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 245.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 245.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5330692 |
| Inchi | InChI=1S/C16H23NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h4,11-12,14H,2-3,5-10H2,1H3/t11-,12+,14+,16+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)C2=CCC4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
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