Perlolyrine
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
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
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