precursor

Showing entry for Perlolyrine

Identification

PhytoHub ID
PHUB000832
Name
Perlolyrine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
264.284
Monoisotopic Mass
264.089877634
Chemical Formula
C16H12N2O2
IUPAC Name
(5-{9H-pyrido[3,4-b]indol-1-yl}furan-2-yl)methanol
InChI Key
KFUCYPGCMLPUMT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2
SMILES
OCC1=CC=C(O1)C1=NC=CC2=C1NC1=CC=CC=C21
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.92e-02 g/l
LogS (ALOGPS)
-3.47
LogP (ALOGPS)
2.66
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
62.05
Refractivity
75.1638
Polarizability
28.58897399125243
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
2.788123060421007
pKa (strongest acidic)
12.433887143113585
Number of Rings
4
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
Alkaloids
Sub-class
Miscellaneous alkaloids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Harmala alkaloids
Super-class
Alkaloids and derivatives
Sub-class
Not Available
Direct Parent Name
Harmala alkaloids
Alternative Parent Names
["Aromatic alcohols", "Azacyclic compounds", "Benzenoids", "Beta carbolines", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Indoles", "Organonitrogen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Primary alcohols", "Pyridines and derivatives", "Pyrroles"]
External Descriptor Annotations
["Indole alkaloids", "organic molecular entity"]
Substituent Names
["Alcohol", "Aromatic alcohol", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Beta-carboline", "Furan", "Harman", "Heteroaromatic compound", "Hydrocarbon derivative", "Indole", "Indole or derivatives", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Primary alcohol", "Pyridine", "Pyridoindole", "Pyrrole"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-5aae234b5117054b9b0e2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0090000000-c544b87c4bab088505c92015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-4960000000-89238e7378563fe9e3332015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-4022863ec611eb08878d2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qa-0190000000-05b5aa6ed9c4bfaf6e902015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-3490000000-2bf143ea0acfda8a07a22015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0090000000-5db7fd9219b8a82d732a2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-3ba2386f41e0df1e8c342021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2920000000-e2eeb6b2f419c48d29aa2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-e6e22b9224f216c1ee622021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0290000000-021deff5c273a5c42dc82021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-0490000000-5349405c626001a3e4732021-09-25View 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

Back