11-Methoxyibogamine

Details

• Internal ID: b387f5be-2ddf-4a42-8aea-9e61635035c5
• Taxonomy: Alkaloids and derivatives > Ibogan-type alkaloids
• IUPAC Name: (15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
• SMILES (Canonical): CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC
• SMILES (Isomeric): CC[C@H]1C[C@H]2CC3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC
• InChI: InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17?,20-/m0/s1
• InChI Key: UCIDWKVIQZIKEK-CATNNOJYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₂O
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.204513457 g/mol
• Topological Polar Surface Area (TPSA): 28.30 Ų
• XlogP: 3.90

Synonyms

• CHEMBL468036

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.53%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.61%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.10%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	94.64%	93.31%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.60%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.41%	93.99%
CHEMBL255	P29275	Adenosine A2b receptor	92.00%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.55%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.42%	95.89%
CHEMBL4208	P20618	Proteasome component C5	89.21%	90.00%
CHEMBL205	P00918	Carbonic anhydrase II	85.46%	98.44%
CHEMBL5747	Q92793	CREB-binding protein	85.27%	95.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.84%	94.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.31%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.23%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.48%	86.33%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.14%	91.79%
CHEMBL2535	P11166	Glucose transporter	80.73%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.21%	82.38%

Plants that contains it

• Tabernaemontana calcarea

Cross-Links

• PubChem: 44566754
• LOTUS: LTS0175404
• wikiData: Q105269926