Dihydroisoferulic acid
Showing entry for Dihydroisoferulic acid
Identification
- PhytoHub ID
- PHUB001433
- Name
- Dihydroisoferulic 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)propanoic acid
- 3-(3′-hydroxy-4′-methoxyphenyl)propionic acid
- CAS Number
- 1135-15-5
- 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=C(O)C=C(CCC(O)=O)C=C1
- Structure
Structure for Dihydroisoferulic acid
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
- 66.75999999999999
- Refractivity
- 50.4107
- Polarizability
- 19.957059138495264
- 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
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Phenylpropanoic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Coffee hydroxycinnamates | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Hesperetin | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Hesperidin | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Yerba mate Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenylpropanoic acids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Phenylpropanoic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found