precursor

Showing entry for Harman

Identification

PhytoHub ID
PHUB000829
Name
Harman
Systematic Name
Not Available
Synonyms
  • 1-Methyl-beta-carboline
  • Aribine
  • Loturine
  • Passiflorine
CAS Number
Not Available
Average Mass
182.226
Monoisotopic Mass
182.08439833
Chemical Formula
C12H10N2
IUPAC Name
1-methyl-9H-pyrido[3,4-b]indole
InChI Key
PSFDQSOCUJVVGF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
SMILES
CC1=C2NC3=CC=CC=C3C2=CC=N1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.67e-02 g/l
LogS (ALOGPS)
-3.28
LogP (ALOGPS)
3.36
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
28.68
Refractivity
55.9068
Polarizability
20.27964780876395
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
5.972448491323834
pKa (strongest acidic)
13.718027367541739
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
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
["Azacyclic compounds", "Benzenoids", "Beta carbolines", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Indoles", "Methylpyridines", "Organonitrogen compounds", "Organopnictogen compounds", "Pyrroles"]
External Descriptor Annotations
["Indole alkaloids", "harmala alkaloid", "indole alkaloid", "indole alkaloid fundamental parent"]
Substituent Names
["Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Beta-carboline", "Harman", "Heteroaromatic compound", "Hydrocarbon derivative", "Indole", "Indole or derivatives", "Methylpyridine", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Pyridine", "Pyridoindole", "Pyrrole"]

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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