Liriopeoside A
PubChem CID: 21589805
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| Compound Synonyms | Liriopeoside A, (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,5R,8aR)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-(((1R,2S,4aR,5R,8aR)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, 791849-21-3 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,5R,8aR)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVRMQCBYHLAHLK-GSAQYRDCSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -2.806 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.056 |
| Compound Name | Liriopeoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6828744 |
| Inchi | InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4)14(23)6-5-11(3)15(21)19(12)28-20-18(26)17(25)16(24)13(9-22)27-20/h5,10,12-20,22-26H,6-9H2,1-4H3/t12-,13+,14+,15-,16+,17-,18+,19+,20-,21-/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@@H]1[C@@H]([C@@H](CC2)C(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liriope Spicata (Plant) Rel Props:Source_db:cmaup_ingredients