cyclo[Gly-Thr-Ile-Pro-Ser-Pro-Phe-Ile]

Details

• Internal ID: c8a9e62b-99c7-4d61-b777-8934ff6fb592
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,12S,15S,21S,24S,27S)-24-benzyl-12,21-bis[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone
• InChI: InChI=1S/C40H60N8O10/c1-6-22(3)31-37(55)41-20-30(51)44-33(24(5)50)38(56)46-32(23(4)7-2)40(58)48-18-12-16-29(48)36(54)43-27(21-49)39(57)47-17-11-15-28(47)35(53)42-26(34(52)45-31)19-25-13-9-8-10-14-25/h8-10,13-14,22-24,26-29,31-33,49-50H,6-7,11-12,15-21H2,1-5H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,52)(H,46,56)/t22-,23-,24+,26-,27-,28-,29-,31-,32-,33-/m0/s1
• InChI Key: JQSLAYSQUUVFNU-ANQDAJIASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀N₈O₁₀
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.44324014 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): -1.77
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8575	85.75%
Caco-2	-	0.8700	87.00%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6191	61.91%
OATP2B1 inhibitior	+	0.5570	55.70%
OATP1B1 inhibitior	+	0.8633	86.33%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8697	86.97%
P-glycoprotein inhibitior	+	0.7414	74.14%
P-glycoprotein substrate	+	0.8127	81.27%
CYP3A4 substrate	+	0.6472	64.72%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.7803	78.03%
CYP3A4 inhibition	-	0.9501	95.01%
CYP2C9 inhibition	-	0.9508	95.08%
CYP2C19 inhibition	-	0.9384	93.84%
CYP2D6 inhibition	-	0.9059	90.59%
CYP1A2 inhibition	-	0.9546	95.46%
CYP2C8 inhibition	-	0.6363	63.63%
CYP inhibitory promiscuity	-	0.9810	98.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6616	66.16%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.6808	68.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4193	41.93%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.9016	90.16%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6015	60.15%
Acute Oral Toxicity (c)	III	0.5670	56.70%
Estrogen receptor binding	+	0.8019	80.19%
Androgen receptor binding	+	0.6525	65.25%
Thyroid receptor binding	+	0.5196	51.96%
Glucocorticoid receptor binding	-	0.4635	46.35%
Aromatase binding	+	0.5634	56.34%
PPAR gamma	+	0.7557	75.57%
Honey bee toxicity	-	0.8622	86.22%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5526	55.26%

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	99.05%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.54%	97.64%
CHEMBL3524	P56524	Histone deacetylase 4	96.19%	92.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.30%	85.14%
CHEMBL4071	P08311	Cathepsin G	94.55%	94.64%
CHEMBL4447	Q9Y337	Kallikrein 5	93.22%	87.50%
CHEMBL221	P23219	Cyclooxygenase-1	92.83%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.32%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.20%	82.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.37%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.09%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	89.98%	95.93%
CHEMBL2443	P49862	Kallikrein 7	89.36%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.96%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	87.90%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.68%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.05%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.28%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.48%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.78%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.89%	99.18%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.81%	90.93%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.07%	92.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.05%	95.83%

Plants that contains it

• Pseudostellaria heterophylla

Cross-Links

• PubChem: 163104611
• LOTUS: LTS0175677
• wikiData: Q105133645