Vernomenin Acetate
PubChem CID: 44444894
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| Compound Synonyms | Vernomenin Acetate, ((3aS,4S,4aS,8aS,9aR)-8a-ethenyl-3,5-dimethylidene-2,6-dioxo-3a,4,4a,8,9,9a-hexahydrofuro(3,2-g)isochromen-4-yl) acetate, [(3aS,4S,4aS,8aS,9aR)-8a-ethenyl-3,5-dimethylidene-2,6-dioxo-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromen-4-yl] acetate, CHEMBL248563 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aS,4S,4aS,8aS,9aR)-8a-ethenyl-3,5-dimethylidene-2,6-dioxo-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromen-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JCAFTIWWSUWCTE-KAHPBISDSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.662 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.246 |
| Compound Name | Vernomenin Acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8252150000000005 |
| Inchi | InChI=1S/C17H18O6/c1-5-17-6-11-12(8(2)16(20)23-11)14(22-10(4)18)13(17)9(3)15(19)21-7-17/h5,11-14H,1-3,6-7H2,4H3/t11-,12+,13+,14-,17+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@H](C[C@@]3([C@H]1C(=C)C(=O)OC3)C=C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all