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

Details

• Internal ID: 23fd6861-f8ac-470e-9b4d-9fe49462ec63
• 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-methylsulfinylethyl)-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/C38H63N9O11S/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(14-17-59(6)58)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: BGPOFWQCVNOCBG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₃N₉O₁₁S
• Molecular Weight: 854.00 g/mol
• Exact Mass: 853.43677503 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.97
• 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	+	0.7621	76.21%
Caco-2	-	0.8639	86.39%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.6325	63.25%
OATP2B1 inhibitior	-	0.5792	57.92%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9232	92.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.5518	55.18%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	+	0.8674	86.74%
CYP3A4 substrate	+	0.6658	66.58%
CYP2C9 substrate	-	0.7861	78.61%
CYP2D6 substrate	-	0.8204	82.04%
CYP3A4 inhibition	-	0.9533	95.33%
CYP2C9 inhibition	-	0.8500	85.00%
CYP2C19 inhibition	-	0.8578	85.78%
CYP2D6 inhibition	-	0.8707	87.07%
CYP1A2 inhibition	-	0.8606	86.06%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9974	99.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6036	60.36%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9041	90.41%
Skin irritation	-	0.7630	76.30%
Skin corrosion	-	0.9057	90.57%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5884	58.84%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5516	55.16%
skin sensitisation	-	0.8475	84.75%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5581	55.81%
Acute Oral Toxicity (c)	III	0.5918	59.18%
Estrogen receptor binding	+	0.8021	80.21%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	+	0.5168	51.68%
Glucocorticoid receptor binding	-	0.4669	46.69%
Aromatase binding	+	0.6641	66.41%
PPAR gamma	+	0.7194	71.94%
Honey bee toxicity	-	0.7872	78.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.6568	65.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.39%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.54%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.73%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.13%	94.45%
CHEMBL2443	P49862	Kallikrein 7	95.30%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.17%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	95.14%	94.45%
CHEMBL4071	P08311	Cathepsin G	94.57%	94.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.45%	82.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.56%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.06%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.92%	96.31%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	90.55%	96.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.99%	90.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.98%	99.18%
CHEMBL221	P23219	Cyclooxygenase-1	89.85%	90.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.85%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.27%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.00%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.07%	95.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.68%	83.10%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.54%	93.03%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.29%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.12%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.83%	94.66%
CHEMBL228	P31645	Serotonin transporter	86.72%	95.51%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.82%	98.05%
CHEMBL3474	P14555	Phospholipase A2 group IIA	83.56%	94.05%
CHEMBL4616	Q92847	Ghrelin receptor	83.44%	92.00%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	82.82%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.78%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.49%	97.05%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.39%	92.88%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	82.30%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.91%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.65%	94.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.14%	90.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.88%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.53%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.35%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	80.12%	92.97%

Plants that contains it

• Annona cherimola

Cross-Links

• PubChem: 72828073
• LOTUS: LTS0053460
• wikiData: Q104935679