Tryptoline

Details

• Internal ID: 31c4fd8d-8d8b-4b4d-8be0-da399025fb9b
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES (Canonical): C1CNCC2=C1C3=CC=CC=C3N2
• SMILES (Isomeric): C1CNCC2=C1C3=CC=CC=C3N2
• InChI: InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2
• InChI Key: CFTOTSJVQRFXOF-UHFFFAOYSA-N
• Popularity: 592 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₂
• Molecular Weight: 172.23 g/mol
• Exact Mass: 172.100048391 g/mol
• Topological Polar Surface Area (TPSA): 27.80 Ų
• XlogP: 1.50

Synonyms

• Tryptoline
• 2,3,4,9-tetrahydro-1H-Pyrido[3,4-b]indole
• Noreleagnine
• 1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole
• 1,2,3,4-Tetrahydro-beta-carboline
• Tetrahydro-beta-carboline
• Tetrahydronorharman
• THBC
• 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-
• MFCD00004954
• 2,3,4,9-tetrahydro-1H-beta-carboline
• 1H,2H,3H,4H,9H-Pyrido[3,4-B]Indole
• Tetrahydro-|A-carboline
• MLS000069483
• CHEMBL269236
• 65027TMI0H
• SMR000059115
• Triptoline
• 1,2,3,4-tetrahydro-9H-pyrido(3,4-B)indole
• Tetrahydronorharmane
• 2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
• 2,3,4,9-Tetrahydro-1H-pyrido(3,4-b)indole
• UNII-65027TMI0H
• 9H-1,2,3,4-Tetrahydropyrido(3,4-b)indole
• Spectrum_000575
• Opera_ID_234
• SpecPlus_000545
• tetrahydro beta-carboline
• Spectrum2_001379
• Spectrum3_001413
• Spectrum4_001858
• Spectrum5_000396
• Oprea1_032098
• BSPBio_003086
• KBioGR_002297
• KBioSS_001055
• MLS001076332
• MLS001424178
• BIDD:GT0403
• DivK1c_006641
• SCHEMBL171755
• SPBio_001338
• 1,2,3,4-tetrahydronorharmane
• CHEBI:92568
• KBio1_001585
• KBio2_001055
• KBio2_003623
• KBio2_006191
• KBio3_002306
• DTXSID10167835
• CFTOTSJVQRFXOF-UHFFFAOYSA-N
• HMS2052A05
• HMS2235E21
• HMS3370D07
• HMS3394A05
• 1,2,3,4-Tetrahydro-?-carboline
• TETRAHYDRO-.BETA.-CARBOLINE
• AMY11905
• CS-B1035
• 1,2,3,4-Tetrahydro-|A-carboline
• BDBM50130262
• CCG-38855
• AKOS004119465
• NC00329
• 2,3,4,9-Tetrahydro-1H-beta-carbolin
• NCGC00018148-01
• NCGC00018148-02
• NCGC00018148-03
• NCGC00018148-04
• NCGC00023426-03
• AC-17176
• DS-16389
• HY-20696
• SY007926
• 1,2,3,4-tetrahydropyrido[3,4-b]indole
• 2,3,4,9-Tetrahydro-1H-I(2)-carboline
• A3668
• BB 0260537
• FT-0637372
• 1,2,3,4-tetrahydro-1H-pyrido[3,4-b]indole
• EN300-114870
• N-8590
• 1,2,3,4-Tetrahydro-9H-pyrido [3,4-b]indole
• 1,2,3,4-tetrahydro-9H-pyrido-[3,4-b]indole
• 1,2,3,4Tetrahydro-9H-pyrido [3,4-b] indole
• 1,2,3,4-Tetrahydro-9H-pyrido [3,4-b] indole
• 2,3,4,9-TETRAHYDRO-1H-.BETA.-CARBOLINE
• 9H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-
• SR-01000000048
• 1, 2, 3, 4-tetrahydro-9H-pyrido[3, 4-b]indole
• Q7848801
• SR-01000000048-4
• 1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole, 98%
• F2113-0962
• InChI=1/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H
• WYH

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.10%	91.49%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.29%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.89%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.72%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.00%	94.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.28%	95.56%
CHEMBL2535	P11166	Glucose transporter	82.85%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.05%	93.99%

Plants that contains it

• Phalaris coerulescens

Cross-Links

• PubChem: 107838
• LOTUS: LTS0197377
• wikiData: Q7848801