Karakoline
PubChem CID: 441742
Connections displayed (default: 10).
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| Compound Synonyms | Karakoline, Karacoline, Carmichaeline, 39089-30-0, Carmicheline, Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-, CHEBI:6113, 20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol, DTXSID20959905, PBA08930, 1ST161138, NS00094352, C08693, Q27107081, (1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | HKQZUYOVMYOFIT-VHNBHZRZSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | Karakoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 377.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.257 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 377.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.716455 |
| Inchi | InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,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@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C |
| Xlogp | 1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H35NO4 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients