Cycloprotobuxine C
PubChem CID: 265756
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| Compound Synonyms | CYCLOPROTOBUXINE C, 1936-70-5, CHEBI:4029, NSC102244, Alkaloid L, (1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine, CHEMBL1976863, SCHEMBL17663608, Cycloprotobuxine C (Alkaloid L), DTXSID80295472, NCI60_000063, NS00094813, Q27106288 |
|---|---|
| Topological Polar Surface Area | 15.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C27H48N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLKVWYPBRRRIQG-QGSMACLHSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.97 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.123 |
| Compound Name | Cycloprotobuxine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.382 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 400.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.548909 |
| Inchi | InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Balearica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Buxus Malaiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients