cyclo[Ala-Val-D-Leu-Val-ObAla(3S-nonyl)-Gly]

Details

• Internal ID: 565df51a-051b-44ca-9d2d-ff57dd6b2f35
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,12S,19S)-12-methyl-6-(2-methylpropyl)-19-nonyl-3,9-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C33H59N5O7/c1-9-10-11-12-13-14-15-16-24-18-26(39)34-19-27(40)35-23(8)30(41)37-28(21(4)5)32(43)36-25(17-20(2)3)31(42)38-29(22(6)7)33(44)45-24/h20-25,28-29H,9-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,43)(H,37,41)(H,38,42)/t23-,24-,25+,28-,29-/m0/s1
• InChI Key: UYKAHQIMMZSKPD-PTJPLTMYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₉N₅O₇
• Molecular Weight: 637.90 g/mol
• Exact Mass: 637.44144924 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8079	80.79%
Caco-2	-	0.8281	82.81%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6359	63.59%
OATP2B1 inhibitior	+	0.5670	56.70%
OATP1B1 inhibitior	+	0.8685	86.85%
OATP1B3 inhibitior	+	0.8906	89.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8377	83.77%
P-glycoprotein inhibitior	+	0.7367	73.67%
P-glycoprotein substrate	+	0.9274	92.74%
CYP3A4 substrate	+	0.6094	60.94%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.8201	82.01%
CYP2C9 inhibition	-	0.9375	93.75%
CYP2C19 inhibition	-	0.9210	92.10%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.9315	93.15%
CYP2C8 inhibition	-	0.5918	59.18%
CYP inhibitory promiscuity	-	0.9865	98.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6348	63.48%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.8040	80.40%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4597	45.97%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8812	88.12%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6375	63.75%
Acute Oral Toxicity (c)	III	0.6818	68.18%
Estrogen receptor binding	+	0.7713	77.13%
Androgen receptor binding	+	0.6389	63.89%
Thyroid receptor binding	+	0.5784	57.84%
Glucocorticoid receptor binding	+	0.7185	71.85%
Aromatase binding	+	0.6878	68.78%
PPAR gamma	+	0.6478	64.78%
Honey bee toxicity	-	0.8623	86.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6934	69.34%
Fish aquatic toxicity	+	0.6762	67.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.04%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.69%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.24%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	96.56%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	96.34%	89.63%
CHEMBL299	P17252	Protein kinase C alpha	96.10%	98.03%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	94.41%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.78%	91.11%
CHEMBL1949	P62937	Cyclophilin A	93.67%	98.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	92.49%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.37%	97.09%
CHEMBL3524	P56524	Histone deacetylase 4	91.29%	92.97%
CHEMBL1937	Q92769	Histone deacetylase 2	90.45%	94.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.20%	97.29%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.98%	88.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.54%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.61%	96.47%
CHEMBL255	P29275	Adenosine A2b receptor	87.15%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.33%	94.66%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.23%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.12%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.95%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.79%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.76%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.68%	92.88%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	83.41%	96.11%
CHEMBL321	P14780	Matrix metalloproteinase 9	83.00%	92.12%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.36%	97.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.34%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.12%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.71%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.38%	96.90%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.25%	83.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.24%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.12%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	80.62%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.14%	95.83%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.06%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163034111
• LOTUS: LTS0000158
• wikiData: Q105281555