methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

Details

• Internal ID: 999ab71b-fc9f-460b-912f-7d643ace94f9
• Taxonomy: Alkaloids and derivatives > Ibogan-type alkaloids
• IUPAC Name: methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-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(=CC)CN(C(C7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C)O)C(=O)OC
• SMILES (Isomeric): CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C)O)C(=O)OC
• InChI: InChI=1S/C43H52N4O6/c1-6-24-16-23-19-42(40(50)52-4)38-28(14-15-47(20-23)39(24)42)27-12-13-33(49)35(37(27)45-38)30-17-31-25(7-2)21-46(3)34(43(31,22-48)41(51)53-5)18-29-26-10-8-9-11-32(26)44-36(29)30/h7-13,23-24,30-31,34,39,44-45,48-49H,6,14-22H2,1-5H3/b25-7-/t23-,24+,30-,31+,34+,39+,42-,43+/m1/s1
• InChI Key: AKMMTZWJQROODJ-GBKBJXDPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₂N₄O₆
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.38868539 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 4.90

Synonyms

There are no found synonyms.

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	99.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.72%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	97.61%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.40%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	94.94%	95.00%
CHEMBL255	P29275	Adenosine A2b receptor	91.85%	98.59%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.14%	91.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.36%	97.50%
CHEMBL4208	P20618	Proteasome component C5	87.33%	90.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.47%	90.95%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.49%	88.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.34%	97.25%
CHEMBL5028	O14672	ADAM10	85.26%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.20%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.90%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.54%	99.17%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.77%	96.39%
CHEMBL2535	P11166	Glucose transporter	82.34%	98.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.36%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.04%	95.89%
CHEMBL233	P35372	Mu opioid receptor	80.76%	97.93%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.61%	85.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.56%	93.03%

Plants that contains it

• Tabernaemontana corymbosa

Cross-Links

• PubChem: 10941586
• LOTUS: LTS0197453
• wikiData: Q104913723