SureCN4187159
PubChem CID: 118701194
Connections displayed (default: 10).
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| Compound Synonyms | Atisine, C08660, AC1L9BI7, SureCN4187159 |
|---|---|
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6R,7S,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 |
| Xlogp | 3.6 |
| Molecular Formula | C22H33NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWVIBDAKHDJCNY-HFZRNMRWSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.954 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.544 |
| Compound Name | SureCN4187159 |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]3(C1CC[C@]45C3CC(CC4)C(=C)[C@H]5O)C6N(C2)CCO6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients