Ledebouriellol
PubChem CID: 5318962
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| Compound Synonyms | Ledebouriellol, [(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate, ((3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano(3,2-g)chromen-3-yl) (Z)-2-methylbut-2-enoate, CHEMBL2059291 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O75874 |
| Iupac Name | [(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKDRQZCQNSHBHY-AVFOEOQDSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.018 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.255 |
| Compound Name | Ledebouriellol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.336785874074075 |
| Inchi | InChI=1S/C20H22O7/c1-5-10(2)19(24)26-16-7-12-14(27-20(16,3)4)8-15-17(18(12)23)13(22)6-11(9-21)25-15/h5-6,8,16,21,23H,7,9H2,1-4H3/b10-5-/t16-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all