Bruceanol-A
PubChem CID: 21120899
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| Compound Synonyms | Bruceanol-A, CHEMBL452982, methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-benzoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-benzoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C28H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSNVEJIGBNLCQI-NVBRUEICSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.43 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.926 |
| Compound Name | Bruceanol-A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4285755538461546 |
| Inchi | InChI=1S/C28H30O11/c1-12-9-15(29)21(31)26(2)14(12)10-16-27-11-37-28(25(35)36-3,22(32)17(30)19(26)27)20(27)18(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-9,14,16-22,30-32H,10-11H2,1-3H3/t14-,16+,17+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients