3,6,9-Tri(butan-2-yl)-7,12,17-trimethyl-13-pent-4-ynyl-16-propan-2-yl-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

Details

• Internal ID: 7091be60-7ccf-4e0a-9dc9-2c395f68d272
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3,6,9-tri(butan-2-yl)-7,12,17-trimethyl-13-pent-4-ynyl-16-propan-2-yl-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• InChI: InChI=1S/C39H64N4O8/c1-13-17-18-21-29-27(10)34(44)40-30(24(7)14-2)36(46)42(12)32(25(8)15-3)39(49)51-33(26(9)16-4)37(47)43-22-19-20-28(43)35(45)41(11)31(23(5)6)38(48)50-29/h1,23-33H,14-22H2,2-12H3,(H,40,44)
• InChI Key: YKOAWVLIPQAKNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄N₄O₈
• Molecular Weight: 716.90 g/mol
• Exact Mass: 716.47241501 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4768	47.68%
Caco-2	-	0.8050	80.50%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5407	54.07%
OATP2B1 inhibitior	-	0.5748	57.48%
OATP1B1 inhibitior	+	0.8424	84.24%
OATP1B3 inhibitior	+	0.9115	91.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8835	88.35%
P-glycoprotein inhibitior	+	0.7675	76.75%
P-glycoprotein substrate	+	0.7748	77.48%
CYP3A4 substrate	+	0.6664	66.64%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8447	84.47%
CYP3A4 inhibition	-	0.9009	90.09%
CYP2C9 inhibition	-	0.8646	86.46%
CYP2C19 inhibition	-	0.8340	83.40%
CYP2D6 inhibition	-	0.9239	92.39%
CYP1A2 inhibition	-	0.8646	86.46%
CYP2C8 inhibition	-	0.5683	56.83%
CYP inhibitory promiscuity	-	0.9694	96.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6161	61.61%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.7976	79.76%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5658	56.58%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8845	88.45%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7151	71.51%
Estrogen receptor binding	+	0.7728	77.28%
Androgen receptor binding	+	0.6451	64.51%
Thyroid receptor binding	+	0.5353	53.53%
Glucocorticoid receptor binding	+	0.7070	70.70%
Aromatase binding	+	0.6563	65.63%
PPAR gamma	+	0.6723	67.23%
Honey bee toxicity	-	0.7938	79.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.6970	69.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	98.90%	96.61%
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL333	P08253	Matrix metalloproteinase-2	98.60%	96.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.55%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.28%	94.66%
CHEMBL1937	Q92769	Histone deacetylase 2	94.88%	94.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	93.63%	99.18%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.35%	96.38%
CHEMBL1902	P62942	FK506-binding protein 1A	93.25%	97.05%
CHEMBL1978	P11511	Cytochrome P450 19A1	93.24%	91.76%
CHEMBL4072	P07858	Cathepsin B	93.19%	93.67%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.98%	82.38%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.08%	92.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.43%	90.71%
CHEMBL325	Q13547	Histone deacetylase 1	90.01%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.55%	97.09%
CHEMBL228	P31645	Serotonin transporter	89.54%	95.51%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.84%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	88.44%	98.59%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	88.30%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.77%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	87.01%	97.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.99%	93.40%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.91%	98.33%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.90%	94.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.80%	95.36%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.08%	93.03%
CHEMBL2443	P49862	Kallikrein 7	84.47%	94.00%
CHEMBL1949	P62937	Cyclophilin A	83.37%	98.57%
CHEMBL3691	Q13822	Autotaxin	82.72%	96.39%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.70%	93.56%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.58%	97.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.44%	95.50%
CHEMBL217	P14416	Dopamine D2 receptor	81.90%	95.62%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.41%	95.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.36%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.19%	95.58%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.02%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.33%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75995940
• LOTUS: LTS0172670
• wikiData: Q104201795