precursor

Showing entry for 3-O-Caffeoyl-1,5-quinide

Identification

PhytoHub ID
PHUB002511
Name
3-O-Caffeoyl-1,5-quinide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
336.296
Monoisotopic Mass
336.084517475
Chemical Formula
C16H16O8
IUPAC Name
1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI Key
FXXATDNXMJKMSF-DUXPYHPUNA-N
InChI Identifier
InChI=1/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5,11-12,14,17-18,20,22H,6-7H2/b4-2+
SMILES
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1CC2(O)CC(OC2=O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.75e+00 g/l
LogS (ALOGPS)
-2.09
LogP (ALOGPS)
0.19
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
133.52
Refractivity
79.74249999999999
Polarizability
32.168359603271895
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6038730570917594
pKa (strongest acidic)
9.208105557869851
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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