CID 441709
PubChem CID: 441709
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| Compound Synonyms | Atisine, 466-43-3, CHEBI:2909, DTXSID50963611, C08660, SCHEMBL4187159, Q27105878 |
|---|---|
| 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(CC4CCCC41)C2CC3 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | C=C[C@H]CC[C@@][C@@H]6O))[C@@H]C6)[C@]CCC[C@][C@H]6CC%10)))CNC8OCC5))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC1CC2C12CCCC(CN4CCOC41)C2CC3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4S,6R,7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol |
| Prediction Hob | 1.0 |
| 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(CN4CCOC41)C2CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWVIBDAKHDJCNY-LHCLZMBSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.459 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.116 |
| Synonyms | atisine |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CN1CCOC1C, CO |
| Compound Name | CID 441709 |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2314682 |
| 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)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6 |
| Nring | 7.0 |
| 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 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 Gymnandrum (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:Clinical Studies of Certain Ayurvedic Formulations in the Management of VY?NABALA VAI?AMYA (Essential Hypertension); ISBN:9788172361266 - 5. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aconitum Palmatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all