Conodurine B640243K102

Details

• Internal ID: 24d2743e-c8a6-4df5-9032-74d799764d15
• Taxonomy: Alkaloids and derivatives > Ibogan-type alkaloids
• IUPAC Name: methyl 17-ethyl-5-[(15Z)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• SMILES (Canonical): CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)OC)C(=O)OC
• SMILES (Isomeric): CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C\C)C)C(=O)OC)OC)C(=O)OC
• InChI: InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8+
• InChI Key: QJHYXWBJZHUJGS-ZNLRHDTNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₂N₄O₅
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.39377077 g/mol
• Topological Polar Surface Area (TPSA): 99.90 Ų
• XlogP: 6.10

Synonyms

• 2665-57-8
• 13-Methoxy-14-[(3R)-17-methoxy-17-oxovobasan-3alpha-yl]ibogamine-18-carboxylic acid methyl ester
• NSC628058
• DTXSID50420416
• CONODURINE B640243K102
• NSC289066
• AKOS040761523
• B640928K229
• Q15410924
• Methyl 3-(13-methoxy-18-(methoxycarbonyl)ibogamin-14-yl)vobasan-17-oate
• methyl 17-ethyl-5-[(15Z)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

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	99.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.59%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	97.47%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.19%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.64%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL2535	P11166	Glucose transporter	94.00%	98.75%
CHEMBL228	P31645	Serotonin transporter	92.76%	95.51%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	92.15%	85.83%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.40%	91.11%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.87%	90.95%
CHEMBL205	P00918	Carbonic anhydrase II	87.79%	98.44%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.60%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.50%	97.09%
CHEMBL4208	P20618	Proteasome component C5	86.41%	90.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.21%	97.50%
CHEMBL217	P14416	Dopamine D2 receptor	84.88%	95.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.93%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.75%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.47%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.09%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.75%	82.38%
CHEMBL5028	O14672	ADAM10	80.50%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.11%	93.03%

Plants that contains it

• Tabernaemontana africana
• Tabernaemontana catharinensis
• Tabernaemontana corymbosa
• Tabernaemontana laeta
• Tabernaemontana pachysiphon
• Tabernaemontana pandacaqui
• Tabernaemontana vanheurckii

Cross-Links

• PubChem: 5477056
• LOTUS: LTS0147611
• wikiData: Q15410924