(+)-miliusane XIV/XV
PubChem CID: 11667673
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| Compound Synonyms | (+)-miliusane XIV/XV, CHEMBL437511 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,5R,9S)-1-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPJWEYWAFSPGPI-AASRCKSBSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.258 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.419 |
| Compound Name | (+)-miliusane XIV/XV |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.023616400000001 |
| Inchi | InChI=1S/C20H26O6/c1-12(2)16(22)7-5-13(3)9-18-20(11-19(24)26-18)10-15(25-14(4)21)6-8-17(20)23/h6,8-9,15-16,18,22H,1,5,7,10-11H2,2-4H3/b13-9+/t15-,16?,18-,20+/m1/s1 |
| Smiles | CC(=C)C(CC/C(=C/[C@@H]1[C@@]2(C[C@@H](C=CC2=O)OC(=O)C)CC(=O)O1)/C)O |
| 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