precursor

Showing entry for Avenanthramide K

Identification

PhytoHub ID
PHUB000572
Name
Avenanthramide K
Systematic Name
Not Available
Synonyms
  • AVK
  • N-[3',4'-Dihydroxy-(E)-cinnamoyl]-4-hydroxyanthranilic acid
CAS Number
Not Available
Average Mass
315.281
Monoisotopic Mass
315.074287143
Chemical Formula
C16H13NO6
IUPAC Name
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-4-hydroxybenzoic acid
InChI Key
OSILFOKGSJBVLY-QHHAFSJGSA-N
InChI Identifier
InChI=1S/C16H13NO6/c18-10-3-4-11(16(22)23)12(8-10)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+
SMILES
OC(=O)C1=CC=C(O)C=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.67e-02 g/l
LogS (ALOGPS)
-3.56
LogP (ALOGPS)
2.55
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
127.09000000000002
Refractivity
84.53610000000002
Polarizability
31.008006588554952
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.0685230336253135
pKa (strongest acidic)
3.867608748009035
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

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
Avenanthramides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acylaminobenzoic acid and derivatives", "Anilides", "Benzoic acids", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Hydrocarbon derivatives", "Hydroxybenzoic acid derivatives", "Monocarboxylic acids and derivatives", "N-arylamides", "N-cinnamoylanthranilic acids", "Organic oxides", "Organopnictogen compounds", "Secondary carboxylic acid amides", "Styrenes", "Vinylogous amides"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acylaminobenzoic acid or derivatives", "Anilide", "Aromatic homomonocyclic compound", "Avenanthramide", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Cinnamic acid amide", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "N-arylamide", "N-cinnamoylanthranilic acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Secondary carboxylic acid amide", "Styrene", "Vinylogous amide"]

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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