Oleuropein (aldehyde form)
PubChem CID: 70698167
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| Compound Synonyms | oleuropein (aldehyde form), CHEBI:68989, Q27137336 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl 2-(5-acetyloxy-3-formyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | True |
| Molecular Formula | C19H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJKRAZDUJSUQBC-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Oleuropein (aldehyde form) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 378.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4052818444444446 |
| Inchi | InChI=1S/C19H22O8/c1-11-15(9-20)14(18(10-26-11)27-12(2)21)8-19(24)25-6-5-13-3-4-16(22)17(23)7-13/h3-4,7,9-11,14-15,22-23H,5-6,8H2,1-2H3 |
| Smiles | CC1C(C(C(=CO1)OC(=O)C)CC(=O)OCCC2=CC(=C(C=C2)O)O)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients