(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
PubChem CID: 6325720
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CC1CCC2C12CCCC4CCC1C3CC42 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids, Terpenoid alkaloids |
| Deep Smiles | CCNC[C@]C)CC[C@@H][C@]C8[C@H]C[C@H]95))[C@][C@H]5C[C@@H][C@H]C6)C=C)[C@H]7O))))O))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C12CCCC4CNC1C3CC42 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H33NO3 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C12CCCC4CNC1C3CC42 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZAZKLKDEOMJBJ-PJQVMQLNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.223 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.29 |
| Synonyms | napelline (luciculine), napelline (luciculine) |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CN(C)C, CO |
| Compound Name | (1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7715620000000003 |
| Inchi | InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18?,19-,20+,21+,22+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)O)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Napellus (Plant) Rel Props:Reference:ISBN:9788172363130 - 6. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all