Bruceanic Acid F
PubChem CID: 70681803
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| Compound Synonyms | Bruceanic Acid F, Bruceanate F, (1R,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-9-(carboxymethyl)-11,12-dihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo(8.5.0.01,6.02,13)pentadecane-13-carboxylic acid, (1R,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-9-(carboxymethyl)-11,12-dihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylic acid, CHEMBL2037033 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-9-(carboxymethyl)-11,12-dihydroxy-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C24H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKSISKVLJIPPTA-CYRRPUQWSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -2.275 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.294 |
| Compound Name | Bruceanic Acid F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6249504000000017 |
| Inchi | InChI=1S/C24H30O12/c1-9(2)5-14(28)36-16-18-23-8-34-24(18,21(32)33)19(30)15(29)17(23)22(4,7-13(26)27)11(10(3)25)6-12(23)35-20(16)31/h5,11-12,15-19,29-30H,6-8H2,1-4H3,(H,26,27)(H,32,33)/t11-,12+,15+,16+,17+,18+,19-,22-,23+,24-/m0/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]2([C@H]([C@@H]([C@@H]3[C@@]([C@@H](C[C@H]4OC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)O)C |
| Nring | 4.0 |
| 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