(1R,2S,4S,6R,7S,10S)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
PubChem CID: 122212724
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC1CC2C12CCCC(C4CCCC4C1)C2CC3 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | C=C[C@H]CC[C@@][C@@H]6O))[C@@H]C6)[C@]CCCC[C@H]6CC%10)))CNC8)CCO5)))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC1CC2C12CCCC(C4OCCN4C1)C2CC3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,4S,6R,7S,10S)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H33NO2 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC1CC2C12CCCC(C4OCCN4C1)C2CC3 |
| Inchi Key | NPIYQNRBTZBZPJ-MIQSOVBOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | iso-atisine, isoatisine |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC1OCCN1C, CO |
| Compound Name | (1R,2S,4S,6R,7S,10S)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol |
| Exact Mass | 343.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 343.5 |
| Gi Absorption | True |
| 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/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20?,21-,22-/m0/s1 |
| Smiles | CC12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)CN6C2OCC6 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/28457693 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Palmatum (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Aconitum Rotundifolium (Plant) Rel Props:Reference:ISBN:9788172362089