Oleuropein aglycone
PubChem CID: 56842347
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| Compound Synonyms | Oleuropein aglycone, 31773-95-2, Oleuropeinaglycon, Oleuropeine aglycone, Oleoeuropein aglycone, methyl (4s,5e,6r)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4h-pyran-3-carboxylate, 2H-Pyran-4-acetic acid, 3-ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl) ethyl ester, (2R-(2alpha,3E,4beta))-, 2H-PYRAN-4-ACETIC ACID,3-ETHYLIDENE-3,4-DIHYDRO-2-HYDROXY-5-(METHOXYCARBONYL)-,2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER, (2R,3E,4S)-, methyl (2R,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate, Oleuropein aglycon, (2R,3E,4S)-3-Ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-2H-pyran-4-acetic acid, Oleuropein-aglycone, Oleuropein_aglycone, OLEUROPEINAGLYCONE, Oleuropein aglycone - 80%, Oleuropein aglycone - 98%, CHEMBL4471855, SCHEMBL12642033, DTXSID70953711, BIWKXNFEOZXNLX-BBHIFXBUSA-N, CHEBI:139162, BO300163, XO180873, HY-135115, CS-0109412, Methyl (2R,4S,E)-4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CC1CCCCC1C |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | COC=O)C=CO[C@H]/C=C/C))/[C@@H]6CC=O)OCCcccccc6)O))O))))))))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Description | Oleuropein-aglycone, also known as 3,4-dixydroxyphenylethanol elenolic acid or 3,4-dhpea-ea, belongs to iridoids and derivatives class of compounds. Those are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Oleuropein-aglycone is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Oleuropein-aglycone can be found in olive, which makes oleuropein-aglycone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1COCCC1CC(O)OCCC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O8 |
| Scaffold Graph Node Bond Level | C=C1COC=CC1CC(=O)OCCc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIWKXNFEOZXNLX-BBHIFXBUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.077 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.56 |
| Synonyms | 3,4-DHPEA-Elenolic acid, 3,4-DHPEA-elenolic acid mono-aldehyde, Oleuropein-aglycone mono-aldehyde, Methyl (2R,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid, 3,4-Dixydroxyphenylethanol elenolic acid, 3,4-DHPEA-ea, oleuropein aglycone |
| Esol Class | Soluble |
| Functional Groups | C/C=C1CC(C(=O)OC)=CO[C@H]1O, COC(C)=O, cO |
| Compound Name | Oleuropein aglycone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.546881844444445 |
| Inchi | InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Iridoids and derivatives |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Merremia Emarginata (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients