(2R)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide

Details

• Internal ID: f626412f-95d8-4df1-ae84-fd19156f4071
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-N-[(2S,4S,6S)-6-hydroxy-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C59H107N11O13/c1-18-20-21-22-23-24-26-37(6)53(80)70-28-25-27-45(70)51(78)64-44(32-36(5)31-43(73)33-42(72)19-2)50(77)61-40(9)48(75)67-59(15,16)56(83)68-58(13,14)55(82)65-46(35(3)4)52(79)62-41(10)49(76)66-57(11,12)54(81)63-39(8)47(74)60-38(7)34-69(17)29-30-71/h35-41,43-46,71,73H,18-34H2,1-17H3,(H,60,74)(H,61,77)(H,62,79)(H,63,81)(H,64,78)(H,65,82)(H,66,76)(H,67,75)(H,68,83)/t36-,37-,38+,39+,40+,41+,43+,44+,45-,46+/m1/s1
• InChI Key: QGHQNKRBPNIMLS-LPJLMEBOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₁₀₇N₁₁O₁₃
• Molecular Weight: 1178.50 g/mol
• Exact Mass: 1177.80498251 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 14
• H-Bond Donor: 11
• Rotatable Bonds: 38

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8256	82.56%
Caco-2	-	0.8589	85.89%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5071	50.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8484	84.84%
OATP1B3 inhibitior	+	0.9196	91.96%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9456	94.56%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8631	86.31%
CYP3A4 substrate	+	0.7490	74.90%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.7331	73.31%
CYP3A4 inhibition	-	0.8261	82.61%
CYP2C9 inhibition	-	0.8975	89.75%
CYP2C19 inhibition	-	0.8428	84.28%
CYP2D6 inhibition	-	0.8820	88.20%
CYP1A2 inhibition	-	0.9372	93.72%
CYP2C8 inhibition	+	0.6146	61.46%
CYP inhibitory promiscuity	-	0.9880	98.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6150	61.50%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7970	79.70%
Skin corrosion	-	0.8540	85.40%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6912	69.12%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5594	55.94%
Acute Oral Toxicity (c)	III	0.6680	66.80%
Estrogen receptor binding	+	0.6755	67.55%
Androgen receptor binding	+	0.7423	74.23%
Thyroid receptor binding	+	0.5891	58.91%
Glucocorticoid receptor binding	+	0.7269	72.69%
Aromatase binding	+	0.7197	71.97%
PPAR gamma	+	0.7764	77.64%
Honey bee toxicity	-	0.7782	77.82%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5361	53.61%
Fish aquatic toxicity	-	0.6213	62.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	99.22%	98.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.05%	98.33%
CHEMBL4801	P29466	Caspase-1	99.01%	96.85%
CHEMBL3837	P07711	Cathepsin L	98.80%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.58%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	98.40%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.34%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.14%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.11%	95.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	97.91%	92.12%
CHEMBL4123	P30989	Neurotensin receptor 1	97.76%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.60%	94.66%
CHEMBL2514	O95665	Neurotensin receptor 2	97.43%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	97.33%	95.52%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.11%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.61%	100.00%
CHEMBL3468	P55210	Caspase-7	95.99%	95.68%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	95.50%	99.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.37%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.13%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.00%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.67%	97.29%
CHEMBL236	P41143	Delta opioid receptor	94.58%	99.35%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	94.52%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.45%	96.38%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.38%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.19%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	93.94%	91.19%
CHEMBL1873	P00750	Tissue-type plasminogen activator	93.77%	93.33%
CHEMBL283	P08254	Matrix metalloproteinase 3	93.67%	97.29%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.60%	98.24%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	93.32%	85.40%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.14%	96.31%
CHEMBL240	Q12809	HERG	93.00%	89.76%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	92.91%	95.36%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.48%	97.50%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.28%	98.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.13%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.07%	93.10%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	91.71%	97.86%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.06%	97.43%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.97%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.37%	90.08%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	89.71%	83.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.63%	98.75%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	89.36%	99.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.79%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.76%	91.03%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	88.41%	94.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.28%	97.14%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.26%	97.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.80%	96.90%
CHEMBL274	P51681	C-C chemokine receptor type 5	87.78%	98.77%
CHEMBL233	P35372	Mu opioid receptor	87.68%	97.93%
CHEMBL2885	P07451	Carbonic anhydrase III	87.67%	87.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.60%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.97%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.84%	95.50%
CHEMBL204	P00734	Thrombin	86.73%	96.01%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	86.37%	95.27%
CHEMBL249	P25103	Neurokinin 1 receptor	86.06%	99.17%
CHEMBL3776	Q14790	Caspase-8	85.94%	97.06%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.94%	97.23%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.68%	98.46%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.47%	97.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.28%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	85.15%	98.59%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.13%	93.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	84.94%	96.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.92%	89.05%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.78%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.73%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.44%	96.77%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.41%	87.16%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.13%	96.03%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.09%	93.03%
CHEMBL4581	P52732	Kinesin-like protein 1	83.64%	93.18%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.35%	92.38%
CHEMBL3176	O43603	Galanin receptor 2	83.33%	98.89%
CHEMBL3691	Q13822	Autotaxin	83.13%	96.39%
CHEMBL5028	O14672	ADAM10	83.06%	97.50%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.00%	97.50%
CHEMBL4822	P56817	Beta-secretase 1	82.92%	97.35%
CHEMBL3018	Q9Y5Y6	Matriptase	82.88%	98.33%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.35%	99.17%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.38%	81.29%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.30%	93.04%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.23%	91.76%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.90%	94.50%
CHEMBL2474	P53582	Methionine aminopeptidase 1	80.73%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.32%	95.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.06%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162956457
• LOTUS: LTS0188792
• wikiData: Q105220051