Miliusol
PubChem CID: 11956143
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| Compound Synonyms | Miliusol, (1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione, 663892-51-1, (+)-miliusol, CHEMBL382849 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZYGZWJAFQLDDH-FWDDYHNSSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.123 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.013 |
| Compound Name | Miliusol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1200932000000003 |
| Inchi | InChI=1S/C18H24O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,14,16,19H,4,6,10-11H2,1-3H3/b13-9+/t14-,16-,18+/m1/s1 |
| Smiles | CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H](C=CC2=O)O)CC(=O)O1)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all