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

Details

• Internal ID: 43952d25-96f1-41fc-92b4-93c311e7c32e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: N-[6-hydroxy-1-[[1-[[1-[[1-[[1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide
• InChI: InChI=1S/C60H110N10O12/c1-19-22-23-24-25-26-28-40(8)52(78)70-30-27-29-45(70)49(75)62-44(34-38(6)33-43(73)35-42(72)21-3)48(74)65-59(14,15)55(81)68-58(12,13)54(80)64-47(39(7)20-2)50(76)63-46(37(4)5)51(77)66-60(16,17)56(82)67-57(10,11)53(79)61-41(9)36-69(18)31-32-71/h37-41,43-47,71,73H,19-36H2,1-18H3,(H,61,79)(H,62,75)(H,63,76)(H,64,80)(H,65,74)(H,66,77)(H,67,82)(H,68,81)
• InChI Key: RGISVIXWCPPDKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₁₁₀N₁₀O₁₂
• Molecular Weight: 1163.60 g/mol
• Exact Mass: 1162.83046898 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• 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	-	0.8580	85.80%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5071	50.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8453	84.53%
OATP1B3 inhibitior	+	0.9196	91.96%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9677	96.77%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8483	84.83%
CYP3A4 substrate	+	0.7460	74.60%
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	+	0.6134	61.34%
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	-	0.8966	89.66%
Skin irritation	-	0.7970	79.70%
Skin corrosion	-	0.8540	85.40%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6656	66.56%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6893	68.93%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5361	53.61%
Acute Oral Toxicity (c)	III	0.6680	66.80%
Estrogen receptor binding	+	0.6567	65.67%
Androgen receptor binding	+	0.7373	73.73%
Thyroid receptor binding	+	0.5897	58.97%
Glucocorticoid receptor binding	+	0.7360	73.60%
Aromatase binding	+	0.7386	73.86%
PPAR gamma	+	0.7709	77.09%
Honey bee toxicity	-	0.7872	78.72%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5051	50.51%
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%
CHEMBL4801	P29466	Caspase-1	99.43%	96.85%
CHEMBL237	P41145	Kappa opioid receptor	99.10%	98.10%
CHEMBL3837	P07711	Cathepsin L	98.90%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.86%	98.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.68%	92.86%
CHEMBL4123	P30989	Neurotensin receptor 1	98.62%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	98.18%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.14%	95.52%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.13%	97.25%
CHEMBL204	P00734	Thrombin	98.11%	96.01%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.00%	94.66%
CHEMBL321	P14780	Matrix metalloproteinase 9	97.99%	92.12%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.54%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.17%	95.17%
CHEMBL283	P08254	Matrix metalloproteinase 3	96.81%	97.29%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	96.01%	85.40%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	95.86%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.74%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.69%	96.47%
CHEMBL3468	P55210	Caspase-7	95.53%	95.68%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.34%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.94%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.66%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.59%	91.81%
CHEMBL340	P08684	Cytochrome P450 3A4	94.54%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.31%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.15%	98.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.85%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.76%	90.08%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	93.20%	95.36%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	92.98%	97.50%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.89%	96.31%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.43%	96.38%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	91.28%	99.77%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.16%	97.64%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.07%	97.43%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.50%	97.47%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.38%	98.24%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.30%	90.24%
CHEMBL230	P35354	Cyclooxygenase-2	90.24%	89.63%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	90.06%	94.05%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.05%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.86%	91.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.73%	94.33%
CHEMBL240	Q12809	HERG	89.69%	89.76%
CHEMBL236	P41143	Delta opioid receptor	89.51%	99.35%
CHEMBL4073	P09237	Matrix metalloproteinase 7	89.38%	97.56%
CHEMBL255	P29275	Adenosine A2b receptor	89.17%	98.59%
CHEMBL2885	P07451	Carbonic anhydrase III	89.14%	87.45%
CHEMBL3691	Q13822	Autotaxin	89.13%	96.39%
CHEMBL3776	Q14790	Caspase-8	89.08%	97.06%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	88.79%	99.00%
CHEMBL4581	P52732	Kinesin-like protein 1	88.51%	93.18%
CHEMBL1978	P11511	Cytochrome P450 19A1	88.36%	91.76%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.10%	94.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.98%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.95%	97.14%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	87.85%	97.86%
CHEMBL1873	P00750	Tissue-type plasminogen activator	87.17%	93.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.13%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.71%	95.89%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.61%	98.77%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	86.61%	96.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.15%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.06%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.37%	93.04%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.12%	89.05%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.75%	83.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.67%	93.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.37%	95.27%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.31%	98.46%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.76%	97.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.69%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	83.29%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.17%	96.95%
CHEMBL5028	O14672	ADAM10	83.12%	97.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.86%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.51%	97.09%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	81.91%	87.16%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.64%	88.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.38%	96.37%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.35%	82.38%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.19%	96.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.86%	93.03%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	80.80%	92.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.70%	99.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75228577
• LOTUS: LTS0027575
• wikiData: Q104196568