Apiopaeonoside
PubChem CID: 127509
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| Compound Synonyms | Apiopaeonoside, 100291-86-9, Apiopeonoside, 1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone, Ethanone, 1-[2-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-4-methoxyphenyl]-, Ethanone, 1-(2-((6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-4-methoxyphenyl)-, DTXSID40905328, BCP10893, HY-N2161, AC-34166, DA-61162, MS-28437, CS-0019461, Paeonol-(apio-beta-furanosyl(1-6)glucopyranoside), 2-Acetyl-5-methoxyphenyl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside, 1-(2-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-methoxyphenyl)ethanone |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C20H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRLNKOAURQPXIQ-UHFFFAOYSA-N |
| Fcsp3 | 0.65 |
| Logs | -7.055 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.975 |
| Compound Name | Apiopaeonoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.818628400000001 |
| Inchi | InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3 |
| Smiles | CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients