Leonuriside A
PubChem CID: 14237626
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| Compound Synonyms | Leonuriside A, 121748-12-7, beta-D-Glucopyranoside, 4-hydroxy-2,6-dimethoxyphenyl, leonuriside, CHEMBL464406, MEGxp0_000622, ACon1_000342, DTXSID301317681, NCGC00169168-01 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C14H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOQYJICHFNSIFZ-DIACKHNESA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.528 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.514 |
| Compound Name | Leonuriside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1963344782608694 |
| Inchi | InChI=1S/C14H20O9/c1-20-7-3-6(16)4-8(21-2)13(7)23-14-12(19)11(18)10(17)9(5-15)22-14/h3-4,9-12,14-19H,5H2,1-2H3/t9-,10-,11+,12-,14+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all