3-[16-Amino-10-(hydroxymethyl)-13-(2-methylpropyl)-4-octyl-3,6,9,12,15,19,21,27-octaoxo-20-oxa-24,25-dithia-2,5,8,11,14,28-hexazabicyclo[20.4.2]octacosan-7-yl]-2-hydroxypropanamide

Details

• Internal ID: b7393324-b12d-4f41-b279-5145ca0036c1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[16-amino-10-(hydroxymethyl)-13-(2-methylpropyl)-4-octyl-3,6,9,12,15,19,21,27-octaoxo-20-oxa-24,25-dithia-2,5,8,11,14,28-hexazabicyclo[20.4.2]octacosan-7-yl]-2-hydroxypropanamide
• InChI: InChI=1S/C35H58N8O12S2/c1-4-5-6-7-8-9-10-20-30(49)42-24-16-56-57-17-25(43-34(24)53)35(54)55-27(46)12-11-19(36)29(48)39-21(13-18(2)3)31(50)41-23(15-44)33(52)40-22(32(51)38-20)14-26(45)28(37)47/h18-26,44-45H,4-17,36H2,1-3H3,(H2,37,47)(H,38,51)(H,39,48)(H,40,52)(H,41,50)(H,42,49)(H,43,53)
• InChI Key: CZXJCEODNNZLBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈N₈O₁₂S₂
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.36156166 g/mol
• Topological Polar Surface Area (TPSA): 378.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.49
• H-Bond Acceptor: 15
• H-Bond Donor: 10
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5934	59.34%
Caco-2	-	0.8697	86.97%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.3543	35.43%
OATP2B1 inhibitior	-	0.5775	57.75%
OATP1B1 inhibitior	+	0.8583	85.83%
OATP1B3 inhibitior	+	0.9206	92.06%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4853	48.53%
P-glycoprotein inhibitior	+	0.7393	73.93%
P-glycoprotein substrate	+	0.8244	82.44%
CYP3A4 substrate	+	0.6522	65.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8273	82.73%
CYP3A4 inhibition	-	0.6700	67.00%
CYP2C9 inhibition	-	0.8620	86.20%
CYP2C19 inhibition	-	0.8145	81.45%
CYP2D6 inhibition	-	0.9037	90.37%
CYP1A2 inhibition	-	0.8516	85.16%
CYP2C8 inhibition	+	0.5877	58.77%
CYP inhibitory promiscuity	-	0.9778	97.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.7657	76.57%
Skin corrosion	-	0.9230	92.30%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6005	60.05%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5267	52.67%
skin sensitisation	-	0.8436	84.36%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4712	47.12%
Acute Oral Toxicity (c)	III	0.6132	61.32%
Estrogen receptor binding	+	0.7845	78.45%
Androgen receptor binding	+	0.7255	72.55%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5838	58.38%
Aromatase binding	+	0.6971	69.71%
PPAR gamma	+	0.6805	68.05%
Honey bee toxicity	-	0.8267	82.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5642	56.42%
Fish aquatic toxicity	+	0.7306	73.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	99.23%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.08%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.25%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.05%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	95.90%	98.03%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.13%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.98%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.62%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.82%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.21%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.01%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	92.63%	92.32%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.13%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	90.59%	97.79%
CHEMBL4581	P52732	Kinesin-like protein 1	90.33%	93.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.63%	99.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.51%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	89.38%	91.19%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.35%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.08%	91.81%
CHEMBL3837	P07711	Cathepsin L	88.77%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.06%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.98%	90.08%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.18%	95.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.54%	95.71%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.28%	97.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.15%	90.71%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	84.61%	96.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.42%	92.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.14%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.08%	89.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.98%	88.56%
CHEMBL261	P00915	Carbonic anhydrase I	82.74%	96.76%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.41%	95.58%
CHEMBL2443	P49862	Kallikrein 7	81.18%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.84%	96.90%
CHEMBL2514	O95665	Neurotensin receptor 2	80.67%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162829790
• LOTUS: LTS0239653
• wikiData: Q103818217