6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate

Identification

PhytoHub ID
PHUB001954
Name
6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
282.31
Monoisotopic Mass
282.067428113
Chemical Formula
C12H14N2O4S
IUPAC Name
{1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-yl}oxidanesulfonic acid
InChI Key
BQROOOCQKJXHAB-UHFFFAOYNA-N
InChI Identifier
InChI=1/C12H14N2O4S/c1-7-12-9(4-5-13-7)10-6-8(18-19(15,16)17)2-3-11(10)14-12/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16,17)
SMILES
CC1NCCC2=C1NC1=CC=C(OS(O)(=O)=O)C=C21
Structure

Calculated Properties

Solubility (ALOGPS)
1.73e-01 g/l
LogS (ALOGPS)
-3.21
LogP (ALOGPS)
-0.52
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
91.42
Refractivity
69.97109999999999
Polarizability
28.048954970210545
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
9.1672962641666
pKa (strongest acidic)
-1.6334205928507293
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carbolineN-containing compoundsAlkaloidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline 6-hydroxy-1-methyl-1,2,3,4-tetrahydro-beta-carboline sulfatehumanurinehost metabolismC12H14N2O4S282.067428113 Publications
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