Erigeroside
PubChem CID: 162876
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| Compound Synonyms | Erigeroside, 59219-76-0, 4-Pyrone-3-beta-D-glucopyranoside, 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one, 3-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl)oxy)-4H-pyran-4-one, 4H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-, 3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypyran-4-one, DTXSID30974649, HY-N2628, 4-oxo-4H-pyran-3-yl hexopyranoside, AKOS016010628, DA-49754, 4-Oxo-4H-pyran-3-yl beta-D-glucopyranoside, CS-0023037, AO-761/40763445 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.8 |
| Molecular Formula | C11H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCBPBADGYXFZSW-ZHVGPZTNSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -0.594 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.842 |
| Compound Name | Erigeroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 274.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.4544207894736843 |
| Inchi | InChI=1S/C11H14O8/c12-3-6-8(14)9(15)10(16)11(18-6)19-7-4-17-2-1-5(7)13/h1-2,4,6,8-12,14-16H,3H2/t6-,8-,9+,10-,11+/m1/s1 |
| Smiles | C1=COC=C(C1=O)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 Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all