(+)-Bruceanol E
PubChem CID: 91666325
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| Compound Synonyms | Bruceanol E, (+)-Bruceanol E, SY8GAZ4AAB, CHEBI:65527, Q27133976, 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picrasan-21-oic acid deriv., methyl (1beta,11beta,12alpha,15beta)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicrasan-21-oate, Picrasan-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta)- |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | SXRILXHNZYONKW-XZXXSJTKSA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Compound Name | (+)-Bruceanol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.241 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 550.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,9R,12S,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.9539262000000033 |
| Inchi | InChI=1S/C28H38O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h8,11,13-14,16,18-23,31-33H,7,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,22-,23+,26+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1CC(=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)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C28H38O11 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients