Acetylivalin
PubChem CID: 181263
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| Compound Synonyms | CHEMBL2380792, 60109-20-8, Acetylivalin, Ivalin, acetate, DTXSID50975532, BDBM50433445, 8a-Methyl-3,5-dimethylidene-2-oxododecahydronaphtho[2,3-b]furan-7-yl acetate |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P01103 |
| Iupac Name | [(3aR,4aS,7S,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPWCHXDSBJOZCP-LVNYTYFRSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.342 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.218 |
| Compound Name | Acetylivalin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1777258 |
| Inchi | InChI=1S/C17H22O4/c1-9-5-12(20-11(3)18)7-17(4)8-15-13(6-14(9)17)10(2)16(19)21-15/h12-15H,1-2,5-8H2,3-4H3/t12-,13+,14-,15+,17+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC(=C)[C@@H]2C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all