Desacetylconfertiflorin
PubChem CID: 15599881
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| Compound Synonyms | DESACETYLCONFERTIFLORIN, (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno(8,7-b)furan-2,9-dione, (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione, CHEMBL248764 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLRYOOUAAMONBB-RUGIBXIASA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.385 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.557 |
| Compound Name | Desacetylconfertiflorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6236902 |
| Inchi | InChI=1S/C15H20O4/c1-7-6-10(16)12-8(2)14(18)19-13(12)15(3)9(7)4-5-11(15)17/h7,9-10,12-13,16H,2,4-6H2,1,3H3/t7-,9-,10-,12+,13+,15-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C)O |
| 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