CID 92854548
PubChem CID: 92854548
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| Compound Synonyms | Denudatine, 26166-37-0, (1S,5R,8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2(1)?,(1)(3).0(1),?.0?,(1)?.0(1)?,(1)?]nonadecane-11,14-diol, (1S,5R,8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC1CC2C12CCCC4CCC1C3CC42 |
| Np Classifier Class | Atisane diterpenoids, Terpenoid alkaloids |
| Deep Smiles | CCNC[C@]C)CCC[C@][C@H]8[C@H]C[C@H]95))[C@][C@H]5[C@@H]O)[C@H]CC6))C=C)[C@H]6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC1CC2C12CCCC4CNC1C3CC42 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,5R,8R,9R,10S,11R,13R,14S,15S,16R)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H33NO2 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC1CC2C12CCCC4CNC1C3CC42 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OVXLNQAYPUEDSI-ZAWREGRRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.037 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.947 |
| Synonyms | denudatine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CN(C)C, CO |
| Compound Name | CID 92854548 |
| Prediction Hob Swissadme | 0.0 |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4031178000000004 |
| Inchi | InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C |
| Nring | 7.0 |
| 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 Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Reference:ISBN:9788185042053