(+)-Miliusane Ii
PubChem CID: 11652942
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| Compound Synonyms | (+)-miliusane II, (1R,5R,8S,9S)-1-((1E)-2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-8-methoxy-2-oxaspiro(4.5)decane-3,6-dione, (1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione, CHEMBL425038 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RNXGMPDMYPADJI-UUZSYRILSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.059 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.407 |
| Compound Name | (+)-Miliusane Ii |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.969253600000001 |
| Inchi | InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15-,17+,19-/m0/s1 |
| Smiles | CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H]([C@H](CC2=O)OC)O)CC(=O)O1)/C)C |
| Nring | 2.0 |
| 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