oleuropein 6-O-beta-D-glucopyranoside
PubChem CID: 70698067
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| Compound Synonyms | oleuropein 6-O-beta-D-glucopyranoside, CHEBI:68987, Q27137334 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl 2-[(3E)-5-acetyloxy-3-ethylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Is Pains | True |
| Molecular Formula | C25H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMFXVGLCVPMUAR-YFKHDKNMSA-N |
| Fcsp3 | 0.52 |
| Rotatable Bond Count | 11.0 |
| Compound Name | oleuropein 6-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 540.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 540.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2355537052631607 |
| Inchi | InChI=1S/C25H32O13/c1-3-14-15(9-20(30)34-7-6-13-4-5-16(28)17(29)8-13)19(36-12(2)27)11-35-24(14)38-25-23(33)22(32)21(31)18(10-26)37-25/h3-5,8,11,15,18,21-26,28-29,31-33H,6-7,9-10H2,1-2H3/b14-3+/t15?,18-,21-,22+,23-,24?,25+/m1/s1 |
| Smiles | C/C=C/1\C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)C)CC(=O)OCCC3=CC(=C(C=C3)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients