Culicinin D

Details

• Internal ID: 00c78f05-1306-41cc-95d3-3e344edae936
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-1-butanoyl-N-[(2S)-6-hydroxy-1-[[1-[[1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[1-(2-hydroxyethylamino)propan-2-ylamino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C63H115N11O13/c1-17-20-21-22-25-41(8)35-48(54(81)67-47(33-40(6)7)55(82)71-61(11,12)58(85)69-46(32-39(4)5)53(80)65-28-27-51(78)66-43(10)38-64-29-31-75)70-59(86)62(13,14)73-60(87)63(15,16)72-56(83)49(36-42(9)34-45(77)37-44(76)19-3)68-57(84)50-26-23-30-74(50)52(79)24-18-2/h39-43,45-50,64,75,77H,17-38H2,1-16H3,(H,65,80)(H,66,78)(H,67,81)(H,68,84)(H,69,85)(H,70,86)(H,71,82)(H,72,83)(H,73,87)/t41?,42?,43?,45?,46-,47-,48+,49-,50-/m0/s1
• InChI Key: CFLQJUVAEKRCNF-MDGXLCHUSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₁₅N₁₁O₁₃
• Molecular Weight: 1234.70 g/mol
• Exact Mass: 1233.86758277 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 5.10

Synonyms

• CHEMBL502978

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
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL240	Q12809	HERG	99.21%	89.76%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	99.01%	97.29%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.59%	95.52%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.46%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.34%	98.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.28%	91.81%
CHEMBL237	P41145	Kappa opioid receptor	98.21%	98.10%
CHEMBL321	P14780	Matrix metalloproteinase 9	98.10%	92.12%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.98%	94.66%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.45%	96.61%
CHEMBL1914	P06276	Butyrylcholinesterase	97.26%	95.00%
CHEMBL230	P35354	Cyclooxygenase-2	96.62%	89.63%
CHEMBL4227	P25090	Lipoxin A4 receptor	96.46%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.23%	90.08%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.97%	98.94%
CHEMBL4123	P30989	Neurotensin receptor 1	95.93%	96.67%
CHEMBL283	P08254	Matrix metalloproteinase 3	95.84%	97.29%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	95.70%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.54%	99.17%
CHEMBL332	P03956	Matrix metalloproteinase-1	95.40%	94.50%
CHEMBL2514	O95665	Neurotensin receptor 2	95.32%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.09%	92.86%
CHEMBL3468	P55210	Caspase-7	94.88%	95.68%
CHEMBL4801	P29466	Caspase-1	94.43%	96.85%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.29%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.96%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL3176	O43603	Galanin receptor 2	93.55%	98.89%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.27%	96.67%
CHEMBL340	P08684	Cytochrome P450 3A4	93.04%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.93%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.75%	97.64%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	92.74%	95.36%
CHEMBL2474	P53582	Methionine aminopeptidase 1	92.39%	97.09%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	92.32%	94.05%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.28%	96.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.08%	97.14%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.65%	95.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	91.61%	97.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.33%	98.24%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	91.08%	85.40%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.67%	82.38%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.62%	95.34%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.50%	96.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.50%	96.47%
CHEMBL202	P00374	Dihydrofolate reductase	90.03%	89.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.97%	99.23%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.88%	98.46%
CHEMBL5255	O00206	Toll-like receptor 4	88.76%	92.50%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	88.47%	92.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.31%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.27%	97.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.06%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.98%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.79%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.72%	95.00%
CHEMBL3691	Q13822	Autotaxin	87.57%	96.39%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.57%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.70%	94.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.47%	98.57%
CHEMBL255	P29275	Adenosine A2b receptor	86.13%	98.59%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.04%	92.88%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.43%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.27%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.23%	93.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	85.19%	97.50%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.17%	97.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.44%	98.75%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	84.30%	99.77%
CHEMBL236	P41143	Delta opioid receptor	84.21%	99.35%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.19%	96.03%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.06%	92.08%
CHEMBL260	Q16539	MAP kinase p38 alpha	83.15%	97.78%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.78%	98.05%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.30%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.23%	96.95%
CHEMBL259	P32245	Melanocortin receptor 4	81.82%	95.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.75%	91.24%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.46%	96.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.37%	93.10%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.28%	96.67%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.65%	90.93%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.49%	96.11%
CHEMBL228	P31645	Serotonin transporter	80.29%	95.51%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	80.07%	93.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44583847
• LOTUS: LTS0112935
• wikiData: Q77625258