Bruceajavanone C
PubChem CID: 44582341
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| Compound Synonyms | Bruceajavanone C, ((1S,5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-((2R,3S,5S)-5-((2S)-3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl)-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta(a)phenanthren-11-yl) (E)-2-methylbut-2-enoate, [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate, CHEMBL503198 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C38H56O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGYGNDBOJQVAPL-VVONOSKQSA-N |
| Fcsp3 | 0.8157894736842105 |
| Logs | -4.692 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.707 |
| Compound Name | Bruceajavanone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 656.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.572313399999999 |
| Inchi | InChI=1S/C38H56O9/c1-12-19(2)32(42)45-24-18-36(8)22(21-15-23(46-33(21)43-11)31-35(6,7)47-31)13-14-25(36)38(10)29(44-20(3)39)16-26-34(4,5)27(40)17-28(41)37(26,9)30(24)38/h12,14,21-24,26,28-31,33,41H,13,15-18H2,1-11H3/b19-12+/t21-,22-,23-,24+,26-,28-,29+,30+,31-,33+,36-,37+,38+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@]2([C@@H](CC=C2[C@]3([C@H]1[C@@]4([C@@H](C[C@H]3OC(=O)C)C(C(=O)C[C@@H]4O)(C)C)C)C)[C@@H]5C[C@H](O[C@H]5OC)[C@H]6C(O6)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aerva Javanica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bischofia Javanica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cissus Javanica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cnesmone Javanica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Emilia Javanica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Hydrocotyle Javanica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ixora Javanica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Jackiella Javanica (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Lippia Javanica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Parkia Javanica (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Rhus Javanica (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Sambucus Javanica (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Sesbania Javanica (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Reference: