Inuchinenolide A
PubChem CID: 46906384
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | inuchinenolide A, ((3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta(b)furan-4-yl) acetate, (3AS,4S,7S,8ar)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-2H,3H,3ah,4H,7H,8H,8ah-cyclohepta(b)furan-4-yl acetic acid, (3AS,4S,7S,8ar)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-2H,3H,3ah,4H,7H,8H,8ah-cyclohepta[b]furan-4-yl acetic acid, [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] acetate, CHEMBL1163183, 79383-84-9 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLXCWANLSPBFEG-AKVMBCECSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.027 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.66 |
| Compound Name | Inuchinenolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2788196000000003 |
| Inchi | InChI=1S/C17H22O5/c1-9-7-14-16(11(3)17(20)22-14)15(21-12(4)19)8-13(9)6-5-10(2)18/h8-9,14-16H,3,5-7H2,1-2,4H3/t9-,14+,15-,16+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H](C=C1CCC(=O)C)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all