Blumeaene M
PubChem CID: 52936972
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| Compound Synonyms | Blumeaene M, CHEBI:67794, Q27136271 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | IKMKRVIHSCZYGK-UGUMGBLESA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | Blumeaene M |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.5536148 |
| Inchi | InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12?,13-,14+,18?,19+,20-/m0/s1 |
| Smiles | CC1C(O1)(C)C(=O)O[C@@H]2C[C@H](C(=O)C3=C(CC[C@]3([C@]2(C)O)O)C)C(C)C |
| Xlogp | 1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H30O6 |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients