cyclo[Gly-Ile-Tyr-Leu-Pro-Gly-Met]

Details

• Internal ID: 0748e64b-8566-4824-bc3c-b6cbabfef12f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,15S,21S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-15-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• InChI: InChI=1S/C35H53N7O8S/c1-6-21(4)30-34(49)39-25(17-22-9-11-23(43)12-10-22)32(47)40-26(16-20(2)3)35(50)42-14-7-8-27(42)33(48)37-18-28(44)38-24(13-15-51-5)31(46)36-19-29(45)41-30/h9-12,20-21,24-27,30,43H,6-8,13-19H2,1-5H3,(H,36,46)(H,37,48)(H,38,44)(H,39,49)(H,40,47)(H,41,45)/t21-,24-,25-,26-,27-,30-/m0/s1
• InChI Key: JVEZKZLOJHVRIK-GHCAGZQQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₃N₇O₈S
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.36763285 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): -0.04
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9210	92.10%
Caco-2	-	0.8668	86.68%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5620	56.20%
OATP2B1 inhibitior	+	0.5585	55.85%
OATP1B1 inhibitior	+	0.8229	82.29%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9606	96.06%
P-glycoprotein inhibitior	+	0.7615	76.15%
P-glycoprotein substrate	+	0.8846	88.46%
CYP3A4 substrate	+	0.6747	67.47%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.8030	80.30%
CYP3A4 inhibition	-	0.8970	89.70%
CYP2C9 inhibition	-	0.8954	89.54%
CYP2C19 inhibition	-	0.8596	85.96%
CYP2D6 inhibition	-	0.8850	88.50%
CYP1A2 inhibition	-	0.9642	96.42%
CYP2C8 inhibition	+	0.7243	72.43%
CYP inhibitory promiscuity	-	0.9892	98.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6746	67.46%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9247	92.47%
Skin irritation	-	0.7734	77.34%
Skin corrosion	-	0.9035	90.35%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4259	42.59%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5157	51.57%
skin sensitisation	-	0.8847	88.47%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5084	50.84%
Acute Oral Toxicity (c)	III	0.6663	66.63%
Estrogen receptor binding	+	0.7744	77.44%
Androgen receptor binding	+	0.6478	64.78%
Thyroid receptor binding	+	0.5275	52.75%
Glucocorticoid receptor binding	+	0.6138	61.38%
Aromatase binding	+	0.6570	65.70%
PPAR gamma	+	0.7224	72.24%
Honey bee toxicity	-	0.7475	74.75%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7643	76.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.70%	90.08%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	96.94%	96.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.16%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.07%	85.14%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	94.81%	99.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.58%	82.38%
CHEMBL226	P30542	Adenosine A1 receptor	94.46%	95.93%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	94.34%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.68%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.31%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.49%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.26%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.97%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	90.63%	97.05%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.18%	97.64%
CHEMBL4616	Q92847	Ghrelin receptor	89.69%	92.00%
CHEMBL3524	P56524	Histone deacetylase 4	89.20%	92.97%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.00%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.15%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.90%	93.40%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.66%	88.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.26%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.25%	94.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.20%	91.71%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	85.19%	97.50%
CHEMBL217	P14416	Dopamine D2 receptor	85.06%	95.62%
CHEMBL4071	P08311	Cathepsin G	85.05%	94.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.85%	100.00%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	84.49%	100.00%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	84.25%	94.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.92%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.56%	96.90%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.43%	91.76%
CHEMBL255	P29275	Adenosine A2b receptor	83.42%	98.59%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.24%	99.18%
CHEMBL2443	P49862	Kallikrein 7	81.82%	94.00%
CHEMBL4208	P20618	Proteasome component C5	81.34%	90.00%
CHEMBL3202	P48147	Prolyl endopeptidase	81.22%	90.65%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.64%	95.50%

Plants that contains it

• Annona glauca

Cross-Links

• PubChem: 11721817
• LOTUS: LTS0105028
• wikiData: Q105135662