2-[3-[[2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[[6-hydroxy-4-methyl-2-[[4-methyl-1-(4-methylhex-2-enoyl)pyrrolidine-2-carbonyl]amino]-8-oxodecanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N,N-dimethylpropan-1-amine oxide

Details

• Internal ID: 84668511-1110-41dc-b750-68fecadef35a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[3-[[2-[[2-[[2-[[2-[[2-[[3-hydroxy-2-[[6-hydroxy-4-methyl-2-[[4-methyl-1-(4-methylhex-2-enoyl)pyrrolidine-2-carbonyl]amino]-8-oxodecanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N,N-dimethylpropan-1-amine oxide
• SMILES (Canonical): CCC(C)C=CC(=O)N1CC(CC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)C[N+](C)(C)[O-])C
• SMILES (Isomeric): CCC(C)C=CC(=O)N1CC(CC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)C[N+](C)(C)[O-])C
• InChI: InChI=1S/C62H111N11O14/c1-21-38(9)23-24-49(77)72-33-40(11)31-47(72)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-73(19,20)87/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)
• InChI Key: QAJHIWCONAFMCM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₁₁N₁₁O₁₄
• Molecular Weight: 1234.60 g/mol
• Exact Mass: 1233.83119726 g/mol
• Topological Polar Surface Area (TPSA): 358.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 14
• H-Bond Donor: 11
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7181	71.81%
Caco-2	-	0.8620	86.20%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4536	45.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8221	82.21%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9535	95.35%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8597	85.97%
CYP3A4 substrate	+	0.7426	74.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8752	87.52%
CYP3A4 inhibition	-	0.7847	78.47%
CYP2C9 inhibition	-	0.8176	81.76%
CYP2C19 inhibition	-	0.7356	73.56%
CYP2D6 inhibition	-	0.8784	87.84%
CYP1A2 inhibition	-	0.8352	83.52%
CYP2C8 inhibition	+	0.7572	75.72%
CYP inhibitory promiscuity	-	0.9897	98.97%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.5235	52.35%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7633	76.33%
Skin corrosion	-	0.9032	90.32%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6964	69.64%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5050	50.50%
skin sensitisation	-	0.8429	84.29%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7033	70.33%
Acute Oral Toxicity (c)	III	0.5923	59.23%
Estrogen receptor binding	+	0.6360	63.60%
Androgen receptor binding	+	0.7175	71.75%
Thyroid receptor binding	+	0.6440	64.40%
Glucocorticoid receptor binding	+	0.7370	73.70%
Aromatase binding	+	0.7306	73.06%
PPAR gamma	+	0.7970	79.70%
Honey bee toxicity	-	0.6706	67.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5524	55.24%
Fish aquatic toxicity	+	0.7138	71.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.87%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL4801	P29466	Caspase-1	99.17%	96.85%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.57%	93.67%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.55%	98.05%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.46%	97.21%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.20%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.13%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	96.96%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.41%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.41%	95.71%
CHEMBL2514	O95665	Neurotensin receptor 2	94.78%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.19%	90.71%
CHEMBL283	P08254	Matrix metalloproteinase 3	94.16%	97.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.10%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.39%	100.00%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	93.19%	94.05%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.97%	83.10%
CHEMBL299	P17252	Protein kinase C alpha	92.92%	98.03%
CHEMBL206	P03372	Estrogen receptor alpha	92.80%	97.64%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	92.54%	95.52%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.51%	97.29%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.19%	98.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.15%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.07%	89.34%
CHEMBL255	P29275	Adenosine A2b receptor	91.75%	98.59%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.64%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.52%	96.95%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.30%	95.36%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.15%	93.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.80%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.68%	92.86%
CHEMBL3468	P55210	Caspase-7	90.44%	95.68%
CHEMBL237	P41145	Kappa opioid receptor	90.31%	98.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.29%	91.24%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	90.20%	95.27%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.00%	100.00%
CHEMBL3776	Q14790	Caspase-8	88.93%	97.06%
CHEMBL230	P35354	Cyclooxygenase-2	88.71%	89.63%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.71%	96.90%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.47%	94.66%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	88.10%	81.88%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.44%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.43%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.17%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.07%	97.47%
CHEMBL301	P24941	Cyclin-dependent kinase 2	86.78%	91.23%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	86.54%	92.38%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.45%	89.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	86.35%	99.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.30%	96.77%
CHEMBL4123	P30989	Neurotensin receptor 1	86.28%	96.67%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.19%	98.75%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.16%	92.12%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.99%	96.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.76%	91.11%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.57%	96.28%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.46%	87.16%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.26%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	85.23%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.54%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.53%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	84.41%	97.79%
CHEMBL4015	P41597	C-C chemokine receptor type 2	84.18%	98.57%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.71%	96.67%
CHEMBL202	P00374	Dihydrofolate reductase	83.63%	89.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.41%	95.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.34%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	83.01%	98.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.96%	94.00%
CHEMBL236	P41143	Delta opioid receptor	82.85%	99.35%
CHEMBL2474	P53582	Methionine aminopeptidase 1	82.58%	97.09%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.00%	89.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.54%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.21%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.43%	93.03%
CHEMBL4805	Q99572	P2X purinoceptor 7	80.36%	97.50%
CHEMBL5028	O14672	ADAM10	80.16%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187257
• LOTUS: LTS0171031
• wikiData: Q104195634