Bruceajavaninone A
PubChem CID: 44582342
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| Compound Synonyms | Bruceajavaninone A, ((1S,8R,9S,10R,11R,13S,14R,17S)-17-((2R,3S,5S)-2-acetyloxy-5-((2S)-3,3-dimethyloxiran-2-yl)oxolan-3-yl)-1-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-yl) (E)-2-methylbut-2-enoate, [(1S,8R,9S,10R,11R,13S,14R,17S)-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-1-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate, CHEMBL509085 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,8R,9S,10R,11R,13S,14R,17S)-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-1-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C37H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYQJSVUTIJITQE-DMYMHCCYSA-N |
| Fcsp3 | 0.8108108108108109 |
| Logs | -5.092 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.239 |
| Compound Name | Bruceajavaninone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 626.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.975052200000002 |
| Inchi | InChI=1S/C37H54O8/c1-11-19(2)31(41)43-25-18-36(9)22(21-16-24(30-34(6,7)45-30)44-32(21)42-20(3)38)14-15-35(36,8)23-12-13-26-33(4,5)27(39)17-28(40)37(26,10)29(23)25/h11,13,21-25,28-30,32,40H,12,14-18H2,1-10H3/b19-11+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,35+,36-,37+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@]2([C@H]3[C@H]1[C@]4([C@H](CC(=O)C(C4=CC3)(C)C)O)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 Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all