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

Details

• Internal ID: ef34eb35-3590-4da9-a2c6-fa3523d9ca86
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-1-butanoyl-N-[(2S,4S,6S)-6-hydroxy-1-[[(2R)-1-[[(2S)-1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CCCCCCC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NCCC(=O)NC(C)CNCCO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)CC(CC(=O)CC)O)NC(=O)C1CCCN1C(=O)CCC
• SMILES (Isomeric): CCCCCC[C@@H](C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C[C@H](C)C[C@@H](CC(=O)CC)O)NC(=O)[C@@H]1CCCN1C(=O)CCC
• InChI: InChI=1S/C61H111N11O13/c1-15-18-19-20-23-39(8)33-48(57(82)68-47(31-38(6)7)58(83)71-61(13,14)60(85)70-46(30-37(4)5)55(80)63-26-25-51(76)64-41(10)36-62-27-29-73)67-54(79)43(12)65-53(78)42(11)66-56(81)49(34-40(9)32-45(75)35-44(74)17-3)69-59(84)50-24-21-28-72(50)52(77)22-16-2/h37-43,45-50,62,73,75H,15-36H2,1-14H3,(H,63,80)(H,64,76)(H,65,78)(H,66,81)(H,67,79)(H,68,82)(H,69,84)(H,70,85)(H,71,83)/t39-,40-,41+,42-,43+,45+,46+,47+,48+,49+,50+/m1/s1
• InChI Key: GJXDZMZJRPACBP-WHDKRWFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₁₁N₁₁O₁₃
• Molecular Weight: 1206.60 g/mol
• Exact Mass: 1205.83628264 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 2.45
• 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	-	0.8588	85.88%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5356	53.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9562	95.62%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.8907	89.07%
CYP3A4 substrate	+	0.7429	74.29%
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	+	0.7245	72.45%
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	-	0.8962	89.62%
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	+	0.6837	68.37%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5478	54.78%
skin sensitisation	-	0.8710	87.10%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6894	68.94%
Acute Oral Toxicity (c)	III	0.6554	65.54%
Estrogen receptor binding	+	0.6953	69.53%
Androgen receptor binding	+	0.6996	69.96%
Thyroid receptor binding	+	0.5490	54.90%
Glucocorticoid receptor binding	+	0.6520	65.20%
Aromatase binding	+	0.7174	71.74%
PPAR gamma	+	0.7603	76.03%
Honey bee toxicity	-	0.7575	75.75%
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	99.65%	89.76%
CHEMBL230	P35354	Cyclooxygenase-2	99.61%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	99.01%	97.29%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.85%	95.52%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.76%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.66%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.43%	98.33%
CHEMBL237	P41145	Kappa opioid receptor	98.40%	98.10%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.23%	94.66%
CHEMBL321	P14780	Matrix metalloproteinase 9	98.05%	92.12%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.69%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	97.66%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.85%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	96.77%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.41%	98.94%
CHEMBL3837	P07711	Cathepsin L	96.11%	96.61%
CHEMBL4123	P30989	Neurotensin receptor 1	95.86%	96.67%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.64%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	95.57%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.54%	99.17%
CHEMBL3176	O43603	Galanin receptor 2	95.43%	98.89%
CHEMBL283	P08254	Matrix metalloproteinase 3	95.36%	97.29%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.28%	90.08%
CHEMBL4801	P29466	Caspase-1	94.81%	96.85%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.32%	92.86%
CHEMBL236	P41143	Delta opioid receptor	94.03%	99.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.67%	90.71%
CHEMBL332	P03956	Matrix metalloproteinase-1	93.66%	94.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.54%	96.67%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	93.20%	90.93%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	93.14%	95.36%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.11%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	93.00%	91.19%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.96%	97.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.96%	82.38%
CHEMBL260	Q16539	MAP kinase p38 alpha	92.95%	97.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.93%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.81%	96.47%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.79%	98.24%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.68%	96.31%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	92.49%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.14%	95.17%
CHEMBL3468	P55210	Caspase-7	92.08%	95.68%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.08%	97.14%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	91.23%	94.05%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.13%	95.34%
CHEMBL2474	P53582	Methionine aminopeptidase 1	90.29%	97.09%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	90.13%	99.77%
CHEMBL202	P00374	Dihydrofolate reductase	89.84%	89.92%
CHEMBL5255	O00206	Toll-like receptor 4	89.26%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.14%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.04%	96.21%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	89.03%	92.38%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.76%	98.46%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.70%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.68%	96.90%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.14%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.12%	94.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.57%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.27%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	86.59%	98.59%
CHEMBL3691	Q13822	Autotaxin	86.22%	96.39%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.08%	98.57%
CHEMBL259	P32245	Melanocortin receptor 4	85.84%	95.38%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.81%	97.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.58%	97.21%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.50%	98.05%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	85.20%	85.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.20%	94.45%
CHEMBL5555	O00767	Acyl-CoA desaturase	85.19%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.96%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.87%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.81%	93.10%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.60%	94.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.94%	92.08%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.91%	96.33%
CHEMBL1873	P00750	Tissue-type plasminogen activator	83.34%	93.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.71%	96.67%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.68%	96.03%
CHEMBL3018	Q9Y5Y6	Matriptase	82.58%	98.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.55%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.34%	96.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.07%	95.71%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.98%	97.47%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.58%	90.24%
CHEMBL228	P31645	Serotonin transporter	81.56%	95.51%
CHEMBL4805	Q99572	P2X purinoceptor 7	80.99%	97.50%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.97%	96.11%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	80.96%	93.90%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.63%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.14%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065764
• LOTUS: LTS0093569
• wikiData: Q105009603