Fukanedone B
PubChem CID: 11188791
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| Compound Synonyms | FUKANEDONE B, (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-((3E)-4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one, (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one, CHEMBL480297 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUFZTKZBPIVBQR-UAQDBESWSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Fukanedone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.043296448275862 |
| Inchi | InChI=1S/C24H32O5/c1-15(2)8-6-9-16(3)10-7-13-24(5)17(4)21(23(28)29-24)22(27)19-12-11-18(25)14-20(19)26/h8,10-12,14,17,21,25-26H,6-7,9,13H2,1-5H3/b16-10+/t17-,21+,24+/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)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients