Oleacein
PubChem CID: 18684078
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| Compound Synonyms | Oleacein, 3,4-DHPEA-EDA, 2-(3,4-dihydroxyphenyl)ethyl (Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate, 149183-75-5, 2-(3,4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate, SCHEMBL20572145, SCHEMBL22068052, CHEBI:175090, DTXSID501341882, 2-(3,4-Dihydroxyphenyl)ethyl 4-formyl-3-formylmethyl-4-hexenoate, 2-(3,4-dihydroxyphenyl)ethyl (Z)-4-ormyl-3-(2-oxoethyl)hex-4-enoate, 2-(3,4-Dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | O=CCC/C=C/C))/C=O)))CC=O)OCCcccccc6)O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenols |
| Description | Constituent of Olea europaea (olive)and is) also from Jasminum grandiflorum (Royal jasmine). Oleacein is found in many foods, some of which are green vegetables, tea, herbs and spices, and olive. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Tyrosols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl (Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.1 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O6 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLPXUPOZUYGVPD-XNJYKOPJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3529411764705882 |
| Rotatable Bond Count | 10.0 |
| Synonyms | 2-(3,4-Dihydroxyphenyl)ethyl 4-formyl-3-formylmethyl-4-hexenoate, 3,4-DHPEA-EDA, 3,4-DHPEA-eda, 2-(3,4-Dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid, Oleacein, oleacein |
| Substituent Name | Tyrosol derivative, 1,2-diphenol, Fatty acid ester, Fatty acyl, Enal, Alpha-hydrogen aldehyde, Alpha,beta-unsaturated aldehyde, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C=O, CC=O, COC(C)=O, cO |
| Compound Name | Oleacein |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.058457678260869 |
| Inchi | InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+ |
| Smiles | C/C=C(\C=O)/C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tyrosols and derivatives |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients