precursor

Showing entry for Isochlorogenic acid b

Identification

PhytoHub ID
PHUB000620
Name
Isochlorogenic acid b
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
514.483
Monoisotopic Mass
514.147511657
Chemical Formula
C26H26O11
IUPAC Name
(1R,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-hydroxy-1-methylcyclohexane-1-carboxylic acid
InChI Key
KWDHTKPGVPXTCW-OKXQOVHHSA-N
InChI Identifier
InChI=1S/C26H26O11/c1-26(25(34)35)12-20(31)24(37-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)36-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t20-,21-,24-,26-/m1/s1
SMILES
C[C@]1(C[C@@H](O)[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.83e-02 g/l
LogS (ALOGPS)
-4.26
LogP (ALOGPS)
2.57
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
9
Polar Surface Area
191.04999999999995
Refractivity
129.7984
Polarizability
50.3393746890996
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2132830098053087
pKa (strongest acidic)
3.857039072417818
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamic acids and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycinnamic acids and derivatives
Direct Parent Name
Coumaric acids and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Cinnamic acid esters", "Cyclitols and derivatives", "Cyclohexanols", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Organic oxides", "Styrenes", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Coumaric acid or derivatives", "Cyclic alcohol", "Cyclitol or derivatives", "Cyclohexanol", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Secondary alcohol", "Styrene", "Tricarboxylic acid or derivatives"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

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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