Vincarubine

Details

• Internal ID: 325688c0-3fd6-4b7d-802b-677ae39385e1
• Taxonomy: Alkaloids and derivatives > Aspidospermatan-type alkaloids
• IUPAC Name: methyl 12-ethyl-4-[(13Z)-13-ethylidene-18-methoxycarbonyl-4-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
• InChI: InChI=1S/C43H50N4O6/c1-7-24-23-47-17-14-42-29-20-33(48)26(19-31(29)44-43(42,47)12-10-25(24)35(42)38(50)53-6)27-18-30-32(21-34(27)51-4)45(3)36-28(37(49)52-5)22-40(8-2)11-9-15-46-16-13-41(30,36)39(40)46/h7,18-21,25,35,39H,8-17,22-23H2,1-6H3/b24-7+
• InChI Key: CLSRDWBICGYSOB-HCBMXOAHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₀N₄O₆
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.37303533 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.90

Synonyms

• 107290-03-9
• Aspidospermidine-3-carboxylic acid, 2,3-didehydro-15-((16S)-1,13-didehydro-10,13-dihydro-17-methoxy-10,17-dioxo-2,4(1H)-cyclo-3,4-secoakuammilan-11-yl)-16-methoxy-1-methyl-, methyl ester, (5alpha,12beta,19alpha)-
• Methyl 12-ethyl-4-[(13Z)-13-ethylidene-18-methoxycarbonyl-4-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.34%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL5747	Q92793	CREB-binding protein	94.43%	95.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.43%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.94%	93.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.64%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.90%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.75%	94.00%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	87.37%	83.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.02%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.67%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.88%	99.23%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.70%	95.69%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.27%	91.03%
CHEMBL4208	P20618	Proteasome component C5	85.02%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	84.23%	90.20%
CHEMBL1914	P06276	Butyrylcholinesterase	83.04%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.47%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.05%	95.83%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.67%	97.28%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.48%	82.38%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.10%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.09%	93.00%

Plants that contains it

• Vinca minor

Cross-Links

• PubChem: 6442103
• LOTUS: LTS0107262
• wikiData: Q104394016