methyl (1S,15R,17S,18S)-5-[(1S,12R,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-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: 27c705a3-a8d1-4745-abb3-5b514038e037
• Taxonomy: Alkaloids and derivatives > Ibogan-type alkaloids
• IUPAC Name: methyl (1S,15R,17S,18S)-5-[(1S,12R,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• InChI: InChI=1S/C43H52N4O7/c1-6-24-19-44-34-17-29-25-9-7-8-10-32(25)45-36(29)30(16-31(24)43(34,21-48)41(51)54-5)35-33(52-3)12-11-26-27-13-14-47-20-23-15-28(22(2)49)39(47)42(18-23,40(50)53-4)38(27)46-37(26)35/h6-12,22-23,28,30-31,34,39,44-46,48-49H,13-21H2,1-5H3/b24-6-/t22-,23+,28+,30+,31+,34-,39-,42+,43-/m0/s1
• InChI Key: JISWNPUGSHPACB-SSPCHZIDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₂N₄O₇
• Molecular Weight: 736.90 g/mol
• Exact Mass: 736.38360001 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 3.60

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	99.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.02%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.40%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.46%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	96.30%	83.82%
CHEMBL4302	P08183	P-glycoprotein 1	95.98%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL4073	P09237	Matrix metalloproteinase 7	92.81%	97.56%
CHEMBL2535	P11166	Glucose transporter	92.55%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.82%	95.89%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.07%	88.56%
CHEMBL5028	O14672	ADAM10	91.03%	97.50%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	90.38%	90.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.29%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.18%	97.09%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	88.77%	85.83%
CHEMBL4208	P20618	Proteasome component C5	88.37%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.99%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.24%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.99%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.14%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.79%	96.47%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.10%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.89%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.51%	92.62%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.38%	89.67%
CHEMBL1255126	O15151	Protein Mdm4	81.44%	90.20%
CHEMBL255	P29275	Adenosine A2b receptor	81.42%	98.59%
CHEMBL205	P00918	Carbonic anhydrase II	81.19%	98.44%

Plants that contains it

• Tabernaemontana corymbosa

Cross-Links

• PubChem: 162959543
• LOTUS: LTS0076196
• wikiData: Q105129308