Fukanedone A
PubChem CID: 11315966
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| Compound Synonyms | FUKANEDONE A, (3S,4R,5R)-5-((3E)-4,8-dimethylnona-3,7-dienyl)-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one, (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one, CHEMBL517844 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C25H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIPSERMYRVHHGN-RYEZDNFWSA-N |
| Fcsp3 | 0.52 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Fukanedone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 414.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.2607604000000014 |
| Inchi | InChI=1S/C25H34O5/c1-16(2)9-7-10-17(3)11-8-14-25(5)18(4)22(24(28)30-25)23(27)20-13-12-19(29-6)15-21(20)26/h9,11-13,15,18,22,26H,7-8,10,14H2,1-6H3/b17-11+/t18-,22+,25-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)O[C@]1(C)CC/C=C(\C)/CCC=C(C)C)C(=O)C2=C(C=C(C=C2)OC)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients