Bruceajavanone B
PubChem CID: 44582340
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| Compound Synonyms | Bruceajavanone B, ((5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-((2R,3S,5S)-2-acetyloxy-5-((2S)-3,3-dimethyloxiran-2-yl)oxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-11-yl) (E)-2-methylbut-2-enoate, [(5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate, CHEMBL474007 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C39H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHSSRYWNDNRRKP-MQMQKFRZSA-N |
| Fcsp3 | 0.7435897435897436 |
| Logs | -5.21 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.808 |
| Compound Name | Bruceajavanone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.324282400000002 |
| Inchi | InChI=1S/C39H54O9/c1-12-20(2)33(43)46-26-19-38(10)24(23-17-25(32-36(7,8)48-32)47-34(23)45-22(4)41)13-14-27(38)39(11)30(44-21(3)40)18-28-35(5,6)29(42)15-16-37(28,9)31(26)39/h12,14-16,23-26,28,30-32,34H,13,17-19H2,1-11H3/b20-12+/t23-,24-,25-,26+,28-,30+,31+,32-,34-,37-,38-,39+/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=CC(=O)C([C@@H]4C[C@H]3OC(=O)C)(C)C)C)C)[C@@H]5C[C@H](O[C@@H]5OC(=O)C)[C@H]6C(O6)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all