Patrinioside
PubChem CID: 71461980
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| Compound Synonyms | Patrinioside, ((1S,2S,3R,4S)-2-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-methyl-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)cyclopentyl) 3-methylbutanoate, [(1S,2S,3R,4S)-2-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopentyl] 3-methylbutanoate, CHEMBL2152449 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2S,3R,4S)-2-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopentyl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C21H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRAKXIGVAPGHEW-XHHYMNQSSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.885 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.265 |
| Compound Name | Patrinioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5764558000000006 |
| Inchi | InChI=1S/C21H36O10/c1-10(2)5-16(24)31-15-6-12(11(3)7-22)13(21(15,4)28)9-29-20-19(27)18(26)17(25)14(8-23)30-20/h10,12-15,17-20,22-23,25-28H,3,5-9H2,1-2,4H3/t12-,13+,14-,15+,17-,18+,19-,20-,21+/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1C[C@@H]([C@@H]([C@]1(C)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all