(+)-Miliusane X/Xi
PubChem CID: 44406805
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| Compound Synonyms | (+)-miliusane X/XI, (1R,5R,9S)-1-((E)-4-((2R)-3,3-dimethyloxiran-2-yl)-2-methylbut-1-enyl)-9-hydroxy-2-oxaspiro(4.5)dec-7-ene-3,6-dione, (1R,5R,9S)-1-[(E)-4-[(2R)-3,3-dimethyloxiran-2-yl]-2-methylbut-1-enyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione, CHEMBL383534 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,9S)-1-[(E)-4-[(2R)-3,3-dimethyloxiran-2-yl]-2-methylbut-1-enyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C18H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCVCABITQZXKTC-UWCXWJFBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.894 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.609 |
| Compound Name | (+)-Miliusane X/Xi |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.406587 |
| Inchi | InChI=1S/C18H24O5/c1-11(4-7-14-17(2,3)23-14)8-15-18(10-16(21)22-15)9-12(19)5-6-13(18)20/h5-6,8,12,14-15,19H,4,7,9-10H2,1-3H3/b11-8+/t12-,14-,15-,18+/m1/s1 |
| Smiles | C/C(=C\[C@@H]1[C@@]2(C[C@@H](C=CC2=O)O)CC(=O)O1)/CC[C@@H]3C(O3)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all