Buxtamine
PubChem CID: 12305373
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| Compound Synonyms | Buxtamine, 4236-73-1, Buxtauine, 1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone, 16alpha-Hydroxy-14-methyl-3beta-methylamino-4-methylene-9,19-cyclo-5alpha-pregnan-20-one, Buxtauin M (Buxtamine), CHEMBL3391816, AKOS037514576, NS00094270 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC23CC24CCC2CCCC2C4CCC13 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CN[C@H]CC[C@@][C@H]C6=C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)C[C@H][C@@H]5C=O)C)))O))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC23CC24CCC2CCCC2C4CCC13 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H37NO2 |
| Scaffold Graph Node Bond Level | C=C1CCCC23CC24CCC2CCCC2C4CCC13 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTASKRCJBXZGMH-WMYNZDBHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.875 |
| Logs | -4.0 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.516 |
| Synonyms | buxtauine |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CNC, CO |
| Compound Name | Buxtamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 371.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.6703030000000005 |
| Inchi | InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-/m0/s1 |
| Smiles | CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
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