buxippine K
PubChem CID: 45271308
Connections displayed (default: 10).
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| Compound Synonyms | buxippine K, CHEMBL562580 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-[(1S,3R,6S,11S,12S,14R,15R,16R)-6-(dimethylamino)-14-hydroxy-12,16-dimethyl-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C25H39NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNRVDDAXIDKEFJ-VOKDCXLQSA-N |
| Fcsp3 | 0.88 |
| Logs | -4.383 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.774 |
| Compound Name | buxippine K |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 385.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.047070400000001 |
| Inchi | InChI=1S/C25H39NO2/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)27)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)26(5)6/h17-21,28H,1,7-14H2,2-6H3/t17?,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1 |
| Smiles | CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5=C)N(C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Microphylla (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Buxus Balearica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Buxus Bodinieri (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Buxus Hildebrandtii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Buxus Malaiana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Buxus Rolfei (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Byrsonima Microphylla (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Cyanostegia Microphylla (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Ehretia Microphylla (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Euphorbia Microphylla (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Murraya Microphylla (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Paraquilegia Microphylla (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Pilea Microphylla (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Premna Microphylla (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Valeriana Microphylla (Plant) Rel Props:Reference: