Leptaflorine

Details

• Internal ID: 8926281f-443f-498d-a25d-d722c55788c8
• Taxonomy: Alkaloids and derivatives > Harmala alkaloids
• IUPAC Name: 7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES (Canonical): CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC
• SMILES (Isomeric): CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC
• InChI: InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3
• InChI Key: ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
• Popularity: 112 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O
• Molecular Weight: 216.28 g/mol
• Exact Mass: 216.126263138 g/mol
• Topological Polar Surface Area (TPSA): 37.00 Ų
• XlogP: 1.90

Synonyms

• 17019-01-1
• Leptaflorine
• 7-methoxy-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• (+/-)-tetrahydroharmine
• CHEMBL129208
• F1Q1E0G45A
• 7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• MFCD05672237
• UNII-F1Q1E0G45A
• 1,2,3,4-Tetrahydroharmine
• NCIOpen2_006596
• MLS001049053
• SCHEMBL646273
• cid_159809
• DTXSID70901873
• Harmine, 1,2,3,4-tetrahydro-
• ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
• HMS2271A13
• NSC99788
• TETRAHYDROHARMINE, (+/-)-
• BDBM50132130
• NSC-99788
• AKOS004119339
• AKOS016339742
• RS-0341
• NCGC00246230-01
• 486-93-1
• SMR000386892
• AB00637144-07
• A901773
• Q135068
• 7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
• 7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline #
• 1H-PYRIDO(3,4-B)INDOLE, 2,3,4,9-TETRAHYDRO-7-METHOXY-1-METHYL-
• 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-7-methoxy-1-methyl- (VAN)
• 2,3,4,9-TETRAHYDRO-7-METHOXY-1-METHYL-1H-PYRIDO(3,4-B)INDOLE
• 7-methoxy-1-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-pyrido[3,4-b]indole

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
CHEMBL1951	P21397	Monoamine oxidase A	98.84%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.40%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.39%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.54%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.09%	92.94%
CHEMBL1907	P15144	Aminopeptidase N	87.59%	93.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.36%	95.89%
CHEMBL4208	P20618	Proteasome component C5	87.10%	90.00%
CHEMBL3438	Q05513	Protein kinase C zeta	85.97%	88.48%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.71%	93.99%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	84.43%	93.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.57%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.40%	94.00%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	82.98%	96.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.36%	94.80%
CHEMBL2581	P07339	Cathepsin D	80.40%	98.95%

Plants that contains it

• Banisteriopsis caapi
• Peganum harmala

Cross-Links

• PubChem: 159809
• LOTUS: LTS0033199
• wikiData: Q135068