Cicadapeptin I

Details

• Internal ID: 85c738df-a7f5-4156-b0db-0306f0c4a302
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-N-[1-[[(2S)-1-[[(2S)-1-amino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4R)-1-[(2S,4R)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide
• InChI: InChI=1S/C50H90N10O11/c1-12-13-14-15-16-17-18-19-40(64)59-27-34(62)25-38(59)46(69)60-28-33(61)24-37(60)44(67)56-41(31(6)7)45(68)58-50(10,11)47(70)54-35(20-21-39(52)63)43(66)57-49(8,9)48(71)55-36(23-30(4)5)42(65)53-32(26-51)22-29(2)3/h29-38,41,61-62H,12-28,51H2,1-11H3,(H2,52,63)(H,53,65)(H,54,70)(H,55,71)(H,56,67)(H,57,66)(H,58,68)/t32-,33+,34+,35-,36-,37-,38-,41-/m0/s1
• InChI Key: NVJOHXLMVTYSFU-DSBHZGLUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₉₀N₁₀O₁₁
• Molecular Weight: 1007.30 g/mol
• Exact Mass: 1006.67905373 g/mol
• Topological Polar Surface Area (TPSA): 325.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 30

Synonyms

• CHEMBL448005

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7442	74.42%
Caco-2	-	0.8590	85.90%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6736	67.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8612	86.12%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9685	96.85%
P-glycoprotein inhibitior	+	0.7444	74.44%
P-glycoprotein substrate	+	0.8870	88.70%
CYP3A4 substrate	+	0.7113	71.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7807	78.07%
CYP3A4 inhibition	-	0.7518	75.18%
CYP2C9 inhibition	-	0.8844	88.44%
CYP2C19 inhibition	-	0.8479	84.79%
CYP2D6 inhibition	-	0.8935	89.35%
CYP1A2 inhibition	-	0.9444	94.44%
CYP2C8 inhibition	+	0.5583	55.83%
CYP inhibitory promiscuity	-	0.9846	98.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6042	60.42%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.7765	77.65%
Skin corrosion	-	0.8731	87.31%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4226	42.26%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5699	56.99%
skin sensitisation	-	0.8775	87.75%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5954	59.54%
Acute Oral Toxicity (c)	III	0.6761	67.61%
Estrogen receptor binding	+	0.7732	77.32%
Androgen receptor binding	+	0.7405	74.05%
Thyroid receptor binding	+	0.5466	54.66%
Glucocorticoid receptor binding	+	0.6268	62.68%
Aromatase binding	+	0.6955	69.55%
PPAR gamma	+	0.7592	75.92%
Honey bee toxicity	-	0.8097	80.97%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6524	65.24%
Fish aquatic toxicity	-	0.4927	49.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.74%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.49%	97.25%
CHEMBL2581	P07339	Cathepsin D	99.21%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	99.19%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.06%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.62%	93.56%
CHEMBL220	P22303	Acetylcholinesterase	98.39%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.02%	92.86%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.59%	92.38%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.24%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.22%	98.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.20%	82.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	97.13%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.84%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	96.57%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.48%	97.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	96.45%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.39%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.76%	95.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.18%	97.29%
CHEMBL2514	O95665	Neurotensin receptor 2	95.17%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	94.85%	97.47%
CHEMBL2996	Q05655	Protein kinase C delta	94.85%	97.79%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.89%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.92%	90.71%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.83%	97.50%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	92.56%	87.16%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.26%	94.66%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.13%	100.00%
CHEMBL4801	P29466	Caspase-1	91.83%	96.85%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.78%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.61%	91.81%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	90.97%	85.40%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.46%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.06%	97.14%
CHEMBL3776	Q14790	Caspase-8	89.89%	97.06%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.89%	95.17%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	89.78%	94.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.76%	96.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.66%	92.88%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	89.54%	90.24%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	89.38%	97.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.30%	96.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.16%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.70%	94.33%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	88.67%	96.25%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	88.63%	99.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.43%	91.19%
CHEMBL230	P35354	Cyclooxygenase-2	88.07%	89.63%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	87.65%	98.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.79%	98.75%
CHEMBL4123	P30989	Neurotensin receptor 1	86.57%	96.67%
CHEMBL283	P08254	Matrix metalloproteinase 3	86.40%	97.29%
CHEMBL3018	Q9Y5Y6	Matriptase	86.18%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.37%	97.64%
CHEMBL3176	O43603	Galanin receptor 2	85.31%	98.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.24%	95.89%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.95%	92.08%
CHEMBL259	P32245	Melanocortin receptor 4	84.81%	95.38%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.67%	96.00%
CHEMBL5028	O14672	ADAM10	84.36%	97.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.31%	90.08%
CHEMBL237	P41145	Kappa opioid receptor	83.49%	98.10%
CHEMBL268	P43235	Cathepsin K	83.42%	96.85%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	82.91%	94.01%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	82.73%	94.55%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.69%	95.89%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.50%	88.42%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.16%	92.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.15%	89.34%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	82.15%	88.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.95%	91.11%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.95%	95.27%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.79%	96.77%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.44%	98.57%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.26%	95.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.15%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.14%	89.50%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	80.87%	98.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.14%	96.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11400450
• LOTUS: LTS0091935
• wikiData: Q105186265