precursor

Showing entry for Harmine

Identification

PhytoHub ID
PHUB000830
Name
Harmine
Systematic Name
Not Available
Synonyms
  • Banisterine
  • Leucoharmine
  • Telepathine
  • Yageine
CAS Number
Not Available
Average Mass
212.252
Monoisotopic Mass
212.094963014
Chemical Formula
C13H12N2O
IUPAC Name
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
InChI Key
BXNJHAXVSOCGBA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
SMILES
COC1=CC=C2C(NC3=C2C=CN=C3C)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.13e-02 g/l
LogS (ALOGPS)
-3.54
LogP (ALOGPS)
3.05
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
37.91
Refractivity
62.370000000000005
Polarizability
23.45017546276286
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
6.153844207655581
pKa (strongest acidic)
13.542985998251853
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
["Alkyl aryl ethers", "Anisoles", "Azacyclic compounds", "Beta carbolines", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Indoles", "Methylpyridines", "Organonitrogen compounds", "Organopnictogen compounds", "Pyrroles"]
External Descriptor Annotations
["Indole alkaloids", "an alkaloid", "harmala alkaloid"]
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Beta-carboline", "Ether", "Harman", "Heteroaromatic compound", "Hydrocarbon derivative", "Indole", "Indole or derivatives", "Methylpyridine", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Pyridine", "Pyridoindole", "Pyrrole"]

Spectra from Online Resources

Record IDSourceDescriptionView
BML01053MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01056MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01059MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML01062MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01065MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01068MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML81365MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML81366MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
FIO00120MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00121MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00122MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00123MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00124MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00125MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00126MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00127MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00128MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00129MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
JP009690MassBankEI-B Spectrum - -, [M]+*View Spectra

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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