Fawcettimine
PubChem CID: 442475
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| Compound Synonyms | Fawcettimine, 15228-74-7, AKOS015966653, C09864, (1S,2S,4R,6S,9S)-2-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one, AC1L9CWK, SureCN14554631, CHEBI:4989, SCHEMBL14554631, DTXSID40331840, NS00094712, Q27106610 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3C4CCCC1C23CCC4 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C[C@@H]C[C@H]CC=O)[C@@H][C@@]5[C@]C9)O)NCCC7)))CCC6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Azaspirodecane derivatives |
| Scaffold Graph Node Level | OC1CC2CCCC3N4CCCC1C23CCC4 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,4R,6S,9S)-2-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H25NO2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3N4CCCC1C23CCC4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLMYGBDFISIGLH-WALBABNVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9375 |
| Logs | -2.472 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.026 |
| Synonyms | fawcettimine, netural-fawcettimine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)[C@](C)(C)O |
| Compound Name | Fawcettimine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 263.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 263.37 |
| 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 |
| Esol | -2.6447621999999997 |
| Inchi | InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3 |
| Nring | 4.0 |
| 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 Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all