1,2-Dihydrobruceajavanin A
PubChem CID: 10076750
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| Compound Synonyms | 1,2-Dihydrobruceajavanin A, [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-2-Acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate, ((5R,7R,8R,9R,10R,13S,17S)-17-((2R,3S,5R)-2-acetyloxy-5-((2S)-3,3-dimethyloxiran-2-yl)oxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta(a)phenanthren-7-yl) acetate, Dihydrobruceajavanin a |
|---|---|
| Topological Polar Surface Area | 91.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C34H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXQBJZLNZQLKCS-DAMXAWHRSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -3.523 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.919 |
| Compound Name | 1,2-Dihydrobruceajavanin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 570.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.542255400000002 |
| Inchi | InChI=1S/C34H50O7/c1-18(35)38-27-17-25-30(3,4)26(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,27)9)20-16-22(28-31(5,6)41-28)40-29(20)39-19(2)36/h11,20-22,24-25,27-29H,10,12-17H2,1-9H3/t20-,21-,22+,24+,25-,27+,28-,29-,32-,33+,34-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](CCC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@@H]5OC(=O)C)[C@H]6C(O6)(C)C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients