beta-Skytanthine
PubChem CID: 442552
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| Compound Synonyms | beta-Skytanthine, 24282-31-3, (4S,4aR,7S,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine, C09987, CHEBI:10445, DTXSID90331875, Q27108642 |
|---|---|
| Topological Polar Surface Area | 3.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,4aR,7S,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C11H21N |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGTMGCDIPYGVKA-ZDCRXTMVSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.22 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.392 |
| Compound Name | beta-Skytanthine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 167.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 167.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 167.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7734848000000003 |
| Inchi | InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/t8-,9+,10+,11-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@H]1CN(C[C@H]2C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Amoena (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients