(+)-Miliusane Xx
PubChem CID: 44406793
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| Compound Synonyms | (+)-miliusane XX, 2-((1R,5S,7R)-7-((1E)-2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo(3.2.1)oct-3-en-1-yl)acetic acid, 2-((1S,5R,6R)-6-((1E)-2,6-dimethylhepta-1,5-dienyl)-4-oxo-7-oxabicyclo(3.2.1)oct-2-en-5-yl)acetic acid, 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetic acid, 2-[(1S,5R,6R)-6-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-oxo-7-oxabicyclo[3.2.1]oct-2-en-5-yl]acetic acid, CHEMBL383494 |
|---|---|
| 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 | 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WAUSUAIPUGCTAF-FWDDYHNSSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.778 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.886 |
| Compound Name | (+)-Miliusane Xx |
| 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 | -3.1203932 |
| Inchi | InChI=1S/C18H24O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(20)21)10-14(22-16)7-8-15(18)19/h5,7-9,14,16H,4,6,10-11H2,1-3H3,(H,20,21)/b13-9+/t14-,16-,18+/m1/s1 |
| Smiles | CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@H](O1)C=CC2=O)CC(=O)O)/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