Conanine
PubChem CID: 6857491
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| Compound Synonyms | Conanine, CHEBI:35655, Q27116553, (1R,2S,5S,6S,9R,12S,13S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 3.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 |
| Np Classifier Class | Pregnane steroids, Steroidal alkaloids |
| Deep Smiles | CNC[C@@][C@@H][C@@H]5C))CC[C@H]5[C@H][C@H]CC9))[C@@]C)CCCCC6CC%10 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,5S,6S,9R,12S,13S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H37N |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Inchi Key | ICKQFGPZAUSMPE-PFKVMXGZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | conanine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C |
| Compound Name | Conanine |
| Exact Mass | 315.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.293 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 315.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCCC5)C)CN1C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9789327275590