Harmine
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
Structure for Harmine
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
External Links
- ChEBI
- 28121
- PubChem
- 5280953
- Chemistry Dashboard
- DTXSID30196066
- KNApSAcK
- C00001737
- MetaboLights
- MTBLC28121
- FooDB (Compounds)
- FDB002149
- PeakForestCompound
- 000630
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 ID | Source | Description | View |
|---|---|---|---|
| BML01053 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML01056 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML01059 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML01062 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML01065 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML01068 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML81365 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML81366 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| FIO00120 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| FIO00121 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| FIO00122 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| FIO00123 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| FIO00124 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
| FIO00125 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| FIO00126 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| FIO00127 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| FIO00128 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| FIO00129 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
| JP009690 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
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