precursor

Showing entry for Trichostachine

Identification

PhytoHub ID
PHUB000845
Name
Trichostachine
Systematic Name
Not Available
Synonyms
  • Piperyline
  • Pyrroperine
CAS Number
Not Available
Average Mass
271.316
Monoisotopic Mass
271.120843411
Chemical Formula
C16H17NO3
IUPAC Name
(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one
InChI Key
GQIJYUMTOUBHSH-IJIVKGSJSA-N
InChI Identifier
InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+
SMILES
O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCC1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.35e-01 g/l
LogS (ALOGPS)
-2.80
LogP (ALOGPS)
3.01
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
38.77
Refractivity
78.30199999999999
Polarizability
29.955589395117563
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.2346267384054847
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Pyrrolidine and piperidine alkaloids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzodioxoles
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Benzodioxoles
Alternative Parent Names
["Acetals", "Azacyclic compounds", "Carbonyl compounds", "Hydrocarbon derivatives", "N-acylpyrrolidines", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Styrenes", "Tertiary carboxylic acid amides"]
External Descriptor Annotations
["benzodioxoles"]
Substituent Names
["Acetal", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Benzodioxole", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Hydrocarbon derivative", "N-acylpyrrolidine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Pyrrolidine", "Styrene", "Tertiary carboxylic acid amide"]

Spectra from Phytohub

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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