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

Details

• Internal ID: e0004313-54f5-41ed-b020-fe33d03b98b4
• 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,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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-[(2S,3S)-3-hydroxy-2-methyldecanoyl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C61H111N11O14/c1-19-22-23-24-25-28-46(76)39(7)53(82)72-29-26-27-45(72)51(80)65-44(33-36(4)32-43(75)34-42(74)21-3)50(79)63-40(8)48(77)67-61(16,17)57(86)70-59(12,13)55(84)66-47(37(5)20-2)52(81)64-41(9)49(78)68-60(14,15)56(85)69-58(10,11)54(83)62-38(6)35-71(18)30-31-73/h36-41,43-47,73,75-76H,19-35H2,1-18H3,(H,62,83)(H,63,79)(H,64,81)(H,65,80)(H,66,84)(H,67,77)(H,68,78)(H,69,85)(H,70,86)/t36-,37+,38+,39+,40+,41+,43+,44+,45-,46+,47+/m1/s1
• InChI Key: QLAWOJAFWMSGPF-GBXGKTOCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₁₁N₁₁O₁₄
• Molecular Weight: 1222.60 g/mol
• Exact Mass: 1221.83119726 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 39

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8006	80.06%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5064	50.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8459	84.59%
OATP1B3 inhibitior	+	0.9134	91.34%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9494	94.94%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8574	85.74%
CYP3A4 substrate	+	0.7486	74.86%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.7331	73.31%
CYP3A4 inhibition	-	0.8118	81.18%
CYP2C9 inhibition	-	0.9022	90.22%
CYP2C19 inhibition	-	0.8616	86.16%
CYP2D6 inhibition	-	0.8846	88.46%
CYP1A2 inhibition	-	0.9337	93.37%
CYP2C8 inhibition	+	0.6519	65.19%
CYP inhibitory promiscuity	-	0.9883	98.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7973	79.73%
Skin corrosion	-	0.8724	87.24%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6784	67.84%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8809	88.09%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5542	55.42%
Acute Oral Toxicity (c)	III	0.6600	66.00%
Estrogen receptor binding	+	0.5954	59.54%
Androgen receptor binding	+	0.7492	74.92%
Thyroid receptor binding	+	0.6335	63.35%
Glucocorticoid receptor binding	+	0.7596	75.96%
Aromatase binding	+	0.7558	75.58%
PPAR gamma	+	0.7783	77.83%
Honey bee toxicity	-	0.7600	76.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5354	53.54%
Fish aquatic toxicity	-	0.6243	62.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.42%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.92%	98.33%
CHEMBL237	P41145	Kappa opioid receptor	98.86%	98.10%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.84%	95.52%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.83%	96.09%
CHEMBL4123	P30989	Neurotensin receptor 1	98.40%	96.67%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.32%	92.86%
CHEMBL2514	O95665	Neurotensin receptor 2	98.12%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.10%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.99%	93.56%
CHEMBL4801	P29466	Caspase-1	97.35%	96.85%
CHEMBL230	P35354	Cyclooxygenase-2	97.31%	89.63%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.15%	94.66%
CHEMBL321	P14780	Matrix metalloproteinase 9	96.97%	92.12%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.66%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.30%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	96.05%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.81%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.14%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.12%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.96%	96.38%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.82%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.72%	99.17%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.64%	99.77%
CHEMBL240	Q12809	HERG	94.27%	89.76%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.24%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.88%	97.64%
CHEMBL283	P08254	Matrix metalloproteinase 3	93.63%	97.29%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	93.50%	95.36%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.19%	97.50%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	92.79%	94.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.72%	91.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	92.33%	97.50%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.30%	98.94%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	91.26%	97.47%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.90%	96.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.58%	97.09%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	90.48%	85.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.48%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.02%	98.75%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.71%	93.33%
CHEMBL2885	P07451	Carbonic anhydrase III	89.67%	87.45%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	89.20%	98.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.80%	94.33%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	88.76%	83.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.54%	97.14%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	88.50%	99.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.26%	95.89%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	87.75%	97.43%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.46%	96.90%
CHEMBL236	P41143	Delta opioid receptor	86.83%	99.35%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.59%	98.46%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.29%	82.38%
CHEMBL204	P00734	Thrombin	85.99%	96.01%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.98%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.92%	93.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.85%	97.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.57%	95.89%
CHEMBL274	P51681	C-C chemokine receptor type 5	85.55%	98.77%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.32%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.26%	95.50%
CHEMBL4073	P09237	Matrix metalloproteinase 7	84.03%	97.56%
CHEMBL3691	Q13822	Autotaxin	83.98%	96.39%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.88%	96.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.19%	96.21%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.58%	93.03%
CHEMBL4581	P52732	Kinesin-like protein 1	82.37%	93.18%
CHEMBL3176	O43603	Galanin receptor 2	82.29%	98.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.27%	93.10%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.20%	99.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.97%	92.88%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	81.97%	87.16%
CHEMBL5028	O14672	ADAM10	81.80%	97.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.57%	85.94%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.55%	99.18%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.33%	96.95%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.04%	97.50%
CHEMBL2474	P53582	Methionine aminopeptidase 1	80.98%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.97%	96.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.73%	96.03%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.43%	95.27%
CHEMBL238	Q01959	Dopamine transporter	80.15%	95.88%
CHEMBL255	P29275	Adenosine A2b receptor	80.09%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163044151
• LOTUS: LTS0222617
• wikiData: Q105223453