N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-12-butan-2-yl-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide

Details

• Internal ID: c3879196-7f07-4139-a206-c387afe56cd1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-12-butan-2-yl-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide
• InChI: InChI=1S/C94H163N21O25/c1-21-25-26-30-56(119)44-70(121)98-58(24-4)93(138)115-39-29-32-68(115)86(131)107-66(45-117)84(129)105-64(42-48(7)8)82(127)110-72(51(13)14)89(134)108-67(46-118)85(130)106-65(43-49(9)10)83(128)111-74(53(17)18)90(135)112-73(52(15)16)88(133)101-59(33-34-69(97)120)78(123)104-63(41-47(5)6)81(126)109-71(50(11)12)87(132)99-57(23-3)77(122)114-76-55(20)140-94(139)62(31-27-28-37-95)103-79(124)60(35-38-96)100-80(125)61(36-40-116)102-91(136)75(54(19)22-2)113-92(76)137/h23-24,47-56,59-68,71-76,116-119H,21-22,25-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,132)(H,100,125)(H,101,133)(H,102,136)(H,103,124)(H,104,123)(H,105,129)(H,106,130)(H,107,131)(H,108,134)(H,109,126)(H,110,127)(H,111,128)(H,112,135)(H,113,137)(H,114,122)
• InChI Key: PQXDAQPDGVWOTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₄H₁₆₃N₂₁O₂₅
• Molecular Weight: 1987.40 g/mol
• Exact Mass: 1987.21625461 g/mol
• Topological Polar Surface Area (TPSA): 717.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): -3.52
• H-Bond Acceptor: 27
• H-Bond Donor: 24
• Rotatable Bonds: 57

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6269	62.69%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5413	54.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8117	81.17%
OATP1B3 inhibitior	+	0.9099	90.99%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9805	98.05%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8779	87.79%
CYP3A4 substrate	+	0.7498	74.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8458	84.58%
CYP3A4 inhibition	-	0.8100	81.00%
CYP2C9 inhibition	-	0.8847	88.47%
CYP2C19 inhibition	-	0.8808	88.08%
CYP2D6 inhibition	-	0.9198	91.98%
CYP1A2 inhibition	-	0.8974	89.74%
CYP2C8 inhibition	+	0.7914	79.14%
CYP inhibitory promiscuity	-	0.9748	97.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5250	52.50%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7594	75.94%
Skin corrosion	-	0.9049	90.49%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7063	70.63%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5364	53.64%
skin sensitisation	-	0.8525	85.25%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.8301	83.01%
Acute Oral Toxicity (c)	III	0.6155	61.55%
Estrogen receptor binding	-	0.4780	47.80%
Androgen receptor binding	+	0.7446	74.46%
Thyroid receptor binding	+	0.7245	72.45%
Glucocorticoid receptor binding	+	0.8064	80.64%
Aromatase binding	+	0.8076	80.76%
PPAR gamma	+	0.7809	78.09%
Honey bee toxicity	-	0.6716	67.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8374	83.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.98%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	99.22%	89.63%
CHEMBL4801	P29466	Caspase-1	99.21%	96.85%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.91%	92.38%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.90%	98.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.65%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	98.64%	98.10%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.42%	94.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.21%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.13%	93.56%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	97.83%	95.20%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.52%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	97.27%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.94%	98.05%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.88%	97.64%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	96.69%	96.11%
CHEMBL1801	P00747	Plasminogen	96.49%	92.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.29%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.08%	88.42%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.86%	91.81%
CHEMBL3468	P55210	Caspase-7	95.80%	95.68%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.55%	90.08%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.31%	98.94%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.40%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.22%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	94.04%	95.50%
CHEMBL4123	P30989	Neurotensin receptor 1	93.98%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.89%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	93.43%	95.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.24%	98.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.16%	92.86%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.15%	93.10%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.38%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	92.30%	91.19%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.28%	82.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.25%	97.29%
CHEMBL4072	P07858	Cathepsin B	92.09%	93.67%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	91.85%	92.32%
CHEMBL3176	O43603	Galanin receptor 2	91.73%	98.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.60%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.50%	100.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.33%	97.43%
CHEMBL221	P23219	Cyclooxygenase-1	91.08%	90.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.07%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.05%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	90.67%	93.18%
CHEMBL259	P32245	Melanocortin receptor 4	90.31%	95.38%
CHEMBL321	P14780	Matrix metalloproteinase 9	90.30%	92.12%
CHEMBL332	P03956	Matrix metalloproteinase-1	90.16%	94.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.72%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.65%	97.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.51%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.50%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.12%	88.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.73%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.63%	94.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.14%	92.88%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	86.22%	98.24%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	86.01%	85.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.26%	93.03%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.21%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.78%	96.21%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.34%	95.83%
CHEMBL299	P17252	Protein kinase C alpha	84.27%	98.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.02%	89.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.02%	97.23%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.97%	90.24%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	83.88%	99.77%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.68%	94.55%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.56%	96.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.80%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.48%	96.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	82.40%	96.67%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.06%	90.24%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.75%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.51%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.22%	100.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	80.50%	96.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.33%	99.23%
CHEMBL2334	P42574	Caspase-3	80.15%	98.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75069507
• LOTUS: LTS0160808
• wikiData: Q104195266