precursor

Showing entry for 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline

Identification

PhytoHub ID
PHUB001910
Name
6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.257
Monoisotopic Mass
202.110613079
Chemical Formula
C12H14N2O
IUPAC Name
1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol
InChI Key
GHKJDZJAHHVUTD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3
SMILES
CC1NCCC2=C1NC1=CC=C(O)C=C21
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.26e-01 g/l
LogS (ALOGPS)
-2.59
LogP (ALOGPS)
1.57
Hydrogen Acceptors
2
Hydrogen Donors
3
Rotatable Bond Count
0
Polar Surface Area
48.05
Refractivity
59.9793
Polarizability
22.606376625827412
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.02852349454316
pKa (strongest acidic)
9.709699625617514
Number of Rings
3
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
Miscellaneous N-containing compounds
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow
KiwiFruit, Tropical fruits PublicationsShow
PineappleFruit, Tropical fruits PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC12H14N2O4S282.067428113 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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