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 Online Resources

Record IDSourceDescriptionView
JP001401MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fk9-0290000000-e92fc9516c43a7ad95142017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fk9-0290000000-e92fc9516c43a7ad95142018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fkc-5390000000-7bfda9369e555bb06d542017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0udi-0950000000-9f2d88b978f2237a85eb2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0udi-0950000000-9f2d88b978f2237a85eb2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2290000000-76c18ea5a1e2c576a5c62016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-7970000000-51fe56f246b2ec5bcfd42016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9400000000-afe354c3cddf61b9ca102016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-f50f2646b634026f3fce2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-7390000000-37c90a22e5a28a53acdc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-f330d100a34c7f7d5f462016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-0ebdc69de0cc3f27706a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1490000000-41beceda8fe1f339c7402021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-6920000000-1c0a5bf853f9d1356bb82021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-19dbfadd3d4c178682782021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0290000000-6470a49610102798f8682021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014m-0590000000-1f0196154dc55f844b032021-09-22View Spectrum

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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