cyclo[DL-Gln-DL-xiThr-Gly-DL-Met-DL-Leu-DL-Pro-DL-xiIle-DL-Pro]

Details

• Internal ID: a0ae5f07-20df-40fb-aaf6-599c0b36474c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[3-butan-2-yl-21-(1-hydroxyethyl)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,11,14,17,20,23,26-octaoxo-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontan-24-yl]propanamide
• InChI: InChI=1S/C38H63N9O10S/c1-7-21(4)30-38(57)47-16-9-10-26(47)34(53)42-23(12-13-28(39)49)33(52)45-31(22(5)48)36(55)40-19-29(50)41-24(14-17-58-6)32(51)43-25(18-20(2)3)37(56)46-15-8-11-27(46)35(54)44-30/h20-27,30-31,48H,7-19H2,1-6H3,(H2,39,49)(H,40,55)(H,41,50)(H,42,53)(H,43,51)(H,44,54)(H,45,52)
• InChI Key: ODIQVZUGINLMNM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₃N₉O₁₀S
• Molecular Weight: 838.00 g/mol
• Exact Mass: 837.44186041 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -1.99
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6489	64.89%
Caco-2	-	0.8661	86.61%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Lysosomes	0.6328	63.28%
OATP2B1 inhibitior	+	0.5585	55.85%
OATP1B1 inhibitior	+	0.8564	85.64%
OATP1B3 inhibitior	+	0.9077	90.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6012	60.12%
P-glycoprotein inhibitior	+	0.7385	73.85%
P-glycoprotein substrate	+	0.8588	85.88%
CYP3A4 substrate	+	0.6589	65.89%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8254	82.54%
CYP3A4 inhibition	-	0.9807	98.07%
CYP2C9 inhibition	-	0.9291	92.91%
CYP2C19 inhibition	-	0.9241	92.41%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.9392	93.92%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6164	61.64%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.7696	76.96%
Skin corrosion	-	0.8962	89.62%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6090	60.90%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.8780	87.80%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5225	52.25%
Acute Oral Toxicity (c)	III	0.6435	64.35%
Estrogen receptor binding	+	0.8000	80.00%
Androgen receptor binding	+	0.6425	64.25%
Thyroid receptor binding	+	0.5157	51.57%
Glucocorticoid receptor binding	+	0.5487	54.87%
Aromatase binding	+	0.6829	68.29%
PPAR gamma	+	0.7079	70.79%
Honey bee toxicity	-	0.7874	78.74%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.7559	75.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.41%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.06%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	95.89%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.21%	94.45%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.93%	96.31%
CHEMBL4071	P08311	Cathepsin G	94.71%	94.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.70%	97.09%
CHEMBL2443	P49862	Kallikrein 7	94.52%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	93.86%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.77%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.10%	82.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.48%	91.11%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.17%	94.66%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.68%	90.08%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	90.21%	96.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.16%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.02%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.82%	93.00%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	88.68%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.25%	97.64%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.01%	95.00%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	87.18%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.09%	93.03%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.03%	91.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.51%	99.18%
CHEMBL226	P30542	Adenosine A1 receptor	85.23%	95.93%
CHEMBL228	P31645	Serotonin transporter	84.40%	95.51%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.30%	98.05%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.28%	90.24%
CHEMBL3474	P14555	Phospholipase A2 group IIA	83.56%	94.05%
CHEMBL4040	P28482	MAP kinase ERK2	83.52%	83.82%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.39%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.12%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.02%	100.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	82.96%	97.43%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.91%	98.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.69%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	81.94%	97.05%
CHEMBL255	P29275	Adenosine A2b receptor	81.58%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%
CHEMBL4447	Q9Y337	Kallikrein 5	80.59%	87.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.27%	94.33%

Plants that contains it

• Annona cherimola

Cross-Links

• PubChem: 72750143
• LOTUS: LTS0164198
• wikiData: Q105189863