precursor

Showing entry for Subaphyllin

Identification

PhytoHub ID
PHUB000643
Name
Subaphyllin
Systematic Name
Not Available
Synonyms
  • Feruoylputrescine
CAS Number
Not Available
Average Mass
264.325
Monoisotopic Mass
264.147392512
Chemical Formula
C14H20N2O3
IUPAC Name
(2E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid
InChI Key
SFUVCMKSYKHYLD-FNORWQNLSA-N
InChI Identifier
InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+
SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(O)=NCCCCN
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.33e-01 g/l
LogS (ALOGPS)
-3.30
LogP (ALOGPS)
1.66
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
88.07000000000001
Refractivity
76.2044
Polarizability
30.094688399519903
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
10.409410734108118
pKa (strongest acidic)
4.688697597670118
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
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
Hydroxycinnamic acids and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Amino acids and derivatives", "Anisoles", "Carbonyl compounds", "Cinnamic acid amides", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monoalkylamines", "Organic oxides", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides", "Styrenes"]
External Descriptor Annotations
["hydroxycinnamic acid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Amine", "Amino acid or derivatives", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Cinnamic acid amide", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Primary aliphatic amine", "Primary amine", "Secondary carboxylic acid amide", "Styrene"]

Spectra from Online Resources

Record IDSourceDescriptionView
MSJ00003MassBankLC-ESI-ITTOF Spectrum - 120 %, unspecifiedView Spectra
MSJ00004MassBankLC-ESI-ITTOF Spectrum - 120 %, unspecifiedView Spectra

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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