[(1S,3S,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
PubChem CID: 21159049
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| Compound Synonyms | SCHEMBL19409971 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | C/C=C/C=O)O[C@H]C[C@H]C[C@@H][C@@H]C7)N5C)))OC=O)/C=C/C))/C)))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,3S,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H27NO4 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJJVORBCNQQRMU-AVNBRKTCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.289 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.752 |
| Synonyms | (-)-3alpha,6beta-ditigloyloxytropane, 3alpha,6beta-ditigloyloxytropane, 3alpha-6beta-ditigloyloxytropane, 3α,6β-ditigloyloxytropane |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CN(C)C |
| Compound Name | [(1S,3S,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 321.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5346350000000006 |
| Inchi | InChI=1S/C18H27NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7+/t13-,14-,15+,16-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Innoxia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279