1-butanoyl-N-[6-hydroxy-1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(2-hydroxyethylamino)propan-2-ylamino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide

Details

• Internal ID: d4c3ecfe-02ca-4326-8753-c13862aa6c4a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 1-butanoyl-N-[6-hydroxy-1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[1-(2-hydroxyethylamino)propan-2-ylamino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C62H113N11O13/c1-16-19-20-21-24-40(8)34-49(56(82)67-47(32-39(6)7)57(83)72-62(14,15)60(86)69-46(31-38(4)5)54(80)64-27-26-51(77)65-42(10)37-63-28-30-74)70-59(85)61(12,13)71-53(79)43(11)66-55(81)48(35-41(9)33-45(76)36-44(75)18-3)68-58(84)50-25-22-29-73(50)52(78)23-17-2/h38-43,45-50,63,74,76H,16-37H2,1-15H3,(H,64,80)(H,65,77)(H,66,81)(H,67,82)(H,68,84)(H,69,86)(H,70,85)(H,71,79)(H,72,83)
• InChI Key: IIKPZFDORRGEBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₁₃N₁₁O₁₃
• Molecular Weight: 1220.60 g/mol
• Exact Mass: 1219.85193270 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 14
• H-Bond Donor: 12
• Rotatable Bonds: 43

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8045	80.45%
Caco-2	-	0.8587	85.87%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5356	53.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8356	83.56%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9592	95.92%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8919	89.19%
CYP3A4 substrate	+	0.7430	74.30%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.7592	75.92%
CYP3A4 inhibition	-	0.8221	82.21%
CYP2C9 inhibition	-	0.8878	88.78%
CYP2C19 inhibition	-	0.8414	84.14%
CYP2D6 inhibition	-	0.8797	87.97%
CYP1A2 inhibition	-	0.9218	92.18%
CYP2C8 inhibition	+	0.7449	74.49%
CYP inhibitory promiscuity	-	0.9679	96.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6280	62.80%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.7869	78.69%
Skin corrosion	-	0.8844	88.44%
Ames mutagenesis	-	0.8137	81.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6955	69.55%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5978	59.78%
skin sensitisation	-	0.8710	87.10%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7030	70.30%
Acute Oral Toxicity (c)	III	0.6554	65.54%
Estrogen receptor binding	+	0.6617	66.17%
Androgen receptor binding	+	0.7068	70.68%
Thyroid receptor binding	+	0.5653	56.53%
Glucocorticoid receptor binding	+	0.6813	68.13%
Aromatase binding	+	0.7368	73.68%
PPAR gamma	+	0.7683	76.83%
Honey bee toxicity	-	0.7560	75.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5589	55.89%
Fish aquatic toxicity	-	0.4744	47.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL240	Q12809	HERG	99.76%	89.76%
CHEMBL230	P35354	Cyclooxygenase-2	99.26%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.95%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.87%	93.56%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.77%	95.52%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.52%	91.81%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.39%	98.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.29%	94.66%
CHEMBL237	P41145	Kappa opioid receptor	98.23%	98.10%
CHEMBL321	P14780	Matrix metalloproteinase 9	97.99%	92.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.72%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	97.52%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.01%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	96.80%	100.00%
CHEMBL3837	P07711	Cathepsin L	96.62%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.02%	98.94%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.78%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	95.38%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.31%	99.17%
CHEMBL3176	O43603	Galanin receptor 2	95.22%	98.89%
CHEMBL4123	P30989	Neurotensin receptor 1	95.17%	96.67%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.99%	92.86%
CHEMBL283	P08254	Matrix metalloproteinase 3	94.90%	97.29%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.18%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	93.77%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.77%	90.08%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.75%	96.67%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.69%	96.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.50%	96.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.06%	97.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.96%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.93%	100.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	92.92%	94.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.77%	82.38%
CHEMBL4801	P29466	Caspase-1	92.76%	96.85%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.61%	99.77%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	92.49%	97.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.34%	90.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.34%	97.14%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.27%	95.34%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	92.11%	95.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.05%	90.71%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.99%	98.24%
CHEMBL2474	P53582	Methionine aminopeptidase 1	91.95%	97.09%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	91.58%	94.05%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.37%	95.17%
CHEMBL260	Q16539	MAP kinase p38 alpha	90.89%	97.78%
CHEMBL236	P41143	Delta opioid receptor	90.22%	99.35%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	90.13%	98.46%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.07%	96.21%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	89.67%	92.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.14%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	88.89%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.65%	94.33%
CHEMBL202	P00374	Dihydrofolate reductase	88.62%	89.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.60%	96.90%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.48%	96.00%
CHEMBL3468	P55210	Caspase-7	88.36%	95.68%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.14%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.06%	95.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.10%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	86.89%	98.59%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.38%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.14%	98.75%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.08%	98.57%
CHEMBL4073	P09237	Matrix metalloproteinase 7	86.00%	97.56%
CHEMBL3691	Q13822	Autotaxin	85.32%	96.39%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.22%	93.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	85.19%	97.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.40%	97.21%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.94%	92.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.91%	93.10%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.91%	96.33%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	83.56%	93.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.33%	92.88%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.33%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.53%	94.00%
CHEMBL228	P31645	Serotonin transporter	82.50%	95.51%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.43%	96.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.42%	96.95%
CHEMBL259	P32245	Melanocortin receptor 4	81.89%	95.38%
CHEMBL3018	Q9Y5Y6	Matriptase	81.12%	98.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.09%	94.45%
CHEMBL4805	Q99572	P2X purinoceptor 7	80.85%	97.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.61%	96.03%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.59%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.11%	93.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73064458
• LOTUS: LTS0168982
• wikiData: Q104168821