Identification

PhytoHub ID
PHUB001699
Name
3,4-DHPEA-EA
Systematic Name
Not Available
Synonyms
  • 3,4-DHPEA-Elenolic acid mono-aldehyde
  • Oleuropein-aglycone mono-aldehyde
CAS Number
Not Available
Average Mass
378.377
Monoisotopic Mass
378.131467668
Chemical Formula
C19H22O8
IUPAC Name
3,4-dhpea-EA
InChI Key
BIWKXNFEOZXNLX-QICZOWOPNA-N
InChI Identifier
InChI=1/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+/s2
SMILES
COC(=O)C1=CO[[email protected]@H](O)\C(=C/C)[[email protected]@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.20e-02 g/l
LogS (ALOGPS)
-3.95
LogP (ALOGPS)
2.16
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
8
Polar Surface Area
122.52000000000001
Refractivity
95.80489999999999
Polarizability
37.878475704686146
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.209793447953245
pKa (strongest acidic)
9.283318444841122
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

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