Cocculine
PubChem CID: 21769966
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| Compound Synonyms | COCCULINE, 27675-39-4, S04A852S5I, (2S,13bS)-2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol, UNII-S04A852S5I, DTXSID901259592, Erythrinan-15-ol, 1,6-didehydro-3-methoxy-, (3.beta.)-, (3I(2))-1,6-Didehydro-3-methoxyerythrinan-15-ol, Q27288380, 4-hydroxy-3,7-dimethoxy-17-methylmorphin-7-en- 6-one, Erythrinan-15-ol, 1,6-didehydro-3-methoxy-, (3beta)- |
|---|---|
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,13bS)-2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H21NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJMBLPWMTXSDPK-RDJZCZTQSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.053 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.614 |
| Compound Name | Cocculine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 271.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 271.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 271.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9447319999999997 |
| Inchi | InChI=1S/C17H21NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-4,10,15,19H,5-9,11H2,1H3/t15-,17-/m0/s1 |
| Smiles | CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients