15-O-propionylbruceolide
PubChem CID: 70697721
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| Compound Synonyms | 15-O-propionylbruceolide, CHEBI:65531, Q27133980, methyl (11beta,12alpha,15beta)-3,11,12-trihydroxy-2,16-dioxo-15-(propanoyloxy)-13,20-epoxypicras-3-en-21-oate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | JMNCUIIGFZOUJI-URHSRZJXSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | 15-O-propionylbruceolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.179 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 494.5 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-3-propanoyloxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.525456600000002 |
| Inchi | InChI=1S/C24H30O11/c1-5-13(26)35-16-18-23-8-33-24(18,21(31)32-4)19(29)15(28)17(23)22(3)7-11(25)14(27)9(2)10(22)6-12(23)34-20(16)30/h10,12,15-19,27-29H,5-8H2,1-4H3/t10-,12+,15+,16+,17+,18+,19-,22-,23+,24+/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@]5(CC(=O)C(=C([C@@H]5C[C@H]4OC1=O)C)O)C)O)O)C(=O)OC |
| Xlogp | -0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C24H30O11 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all