Paeonoside
PubChem CID: 442924
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| Compound Synonyms | Paeonoside, 20309-70-0, CHEMBL1079881, 1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone, CHEBI:7892, C10717, Ethanone, 1-[2-(beta-D-glucopyranosyloxy)-4-methoxyphenyl]-, 2-Acetyl-5-methoxyphenyl beta-D-Glucopyranoside, AC1L9DNQ, 1-(4-methoxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone, DTXSID60942452, CHEBI:718638, 1-[4-methoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxa n-2-yl]oxy-phenyl]ethanone, C15H20O8, HY-N2351, BDBM50310719, AKOS040763747, 2-Acetyl-5-methoxyphenyl hexopyranoside, MA170566, TS-10177, CS-0022158, 2-Acetyl-5-methoxyphenyl ??-D-Glucopyranoside, G90563, Q27107607, 1-(4-Methoxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)ethan-1-one |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P07943 |
| Iupac Name | 1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C15H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVIUTYMRHHBXPB-UXXRCYHCSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.513 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.052 |
| Compound Name | Paeonoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 328.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2094088782608694 |
| Inchi | InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all