Identification

PhytoHub ID
PHUB001433
Name
Dihydro-isoferulic acid
Systematic Name
3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid
Synonyms
  • 3-(3-hydroxy-4-methoxyphenyl)dihydrocinnamic acid
  • 3-(3-hydroxy-4-methoxyphenyl)propanoic acid
  • 3-(3′-hydroxy-4′-methoxyphenyl)propionic acid
CAS Number
Not Available
Average Mass
196.202
Monoisotopic Mass
196.073558866
Chemical Formula
C10H12O4
IUPAC Name
3-(3-hydroxy-4-methoxyphenyl)propanoic acid
InChI Key
ZVIJTQFTLXXGJA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
SMILES
COC1=CC=C(CCC(O)=O)C=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.33e+00 g/l
LogS (ALOGPS)
-2.17
LogP (ALOGPS)
1.04
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
66.76
Refractivity
50.410700000000006
Polarizability
19.84722469876434
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.890869696049996
pKa (strongest acidic)
3.952397858159392
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Coffee hydroxycinnamatesPolyphenolsFlavonoidsHydroxycinnamic acidsShow Precursor
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor
Caffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Precursor
HesperidinPolyphenolsFlavonoidsFlavanonesShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
HesperidinGrapefruit juiceBeverages, Non-alcoholic PublicationsShow
HesperetinLemonFruit, CitrusShow
HesperetinLimeFruit, CitrusShow
Caffeic acidMateBeverages, Non-alcoholic PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
HesperetinOrange juiceBeverages, Non-alcoholicShow
HesperidinOrange juiceBeverages, Non-alcoholic PublicationsShow
Caffeic acidPearFruit, Pomes PublicationsShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
HesperetinSweet orangeFruit, CitrusShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Coffee hydroxycinnamates Dihydro-isoferulic acidhumanplasmaC10H12O4196.073558866 Publications
Hesperetin Dihydro-isoferulic acidhumanplasma, urineC10H12O4196.073558866 Publications
Orange flavanones Dihydro-isoferulic acidhumanurineC10H12O4196.073558866 Publications
Caffeic acid Dihydro-isoferulic acidhumanplasmaC10H12O4196.073558866 Publications
Hesperidin Dihydro-isoferulic acidin vitro (human)Not AvailableC10H12O4196.073558866 Publications
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