precursor

Showing entry for Gramine

Identification

PhytoHub ID
PHUB000776
Name
Gramine
Systematic Name
Not Available
Synonyms
  • 3-(Dimethylaminomethyl)indole
  • Donaxine
  • Doramine
CAS Number
Not Available
Average Mass
174.247
Monoisotopic Mass
174.115698459
Chemical Formula
C11H14N2
IUPAC Name
[(1H-indol-3-yl)methyl]dimethylamine
InChI Key
OCDGBSUVYYVKQZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
SMILES
CN(C)CC1=CNC2=CC=CC=C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.43e+00 g/l
LogS (ALOGPS)
-1.71
LogP (ALOGPS)
2.01
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
19.03
Refractivity
55.687200000000004
Polarizability
20.240085262918186
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
8.985716789273653
pKa (strongest acidic)
15.973408350193873
Number of Rings
2
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
Amines
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Indoles and derivatives
Super-class
Organoheterocyclic compounds
Sub-class
Indoles
Direct Parent Name
3-alkylindoles
Alternative Parent Names
["Aralkylamines", "Azacyclic compounds", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organopnictogen compounds", "Substituted pyrroles", "Trialkylamines"]
External Descriptor Annotations
["Indole alkaloids", "aminoalkylindole", "indole alkaloid"]
Substituent Names
["3-alkylindole", "Amine", "Aralkylamine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyrrole", "Substituted pyrrole", "Tertiary aliphatic amine", "Tertiary amine"]

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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