Lycocernuine
PubChem CID: 442481
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| Compound Synonyms | Lycocernuine, 6871-55-2, (1S,7S,9R,11R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one, C09874, CHEBI:6589, DTXSID60331842, Q27107254 |
|---|---|
| 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 | CC1CCCC2CC3CCCC4CCCC(C12)C43 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C[C@@H]C[C@@H]C[C@@H]CCCC=O)N6[C@@H]N%10[C@H]C%14)[C@H]O)CC6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1CCCC2CC3CCCC4CCCC(N12)N43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,7S,9R,11R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26N2O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2CC3CCCC4CCCC(N12)N43 |
| Inchi Key | IPJWEZOVCXECOG-FVUFVHQMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | lycocernuine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)[C@@H](C)N(C)C, CO |
| Compound Name | Lycocernuine |
| Exact Mass | 278.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]4N2[C@H](C1)[C@@H](CC4)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodiella Cernua (Plant) Rel Props:Reference:ISBN:9788185042053