cyclo[Gly-D-Ile-Tyr-D-aIle-Pro-Gly-Met]

Details

• Internal ID: abeee682-c290-4655-baa6-6dcdd0faca17
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3R,6S,9R,15S,21S)-9-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-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/c1-6-20(3)29-34(49)39-25(17-22-10-12-23(43)13-11-22)32(47)41-30(21(4)7-2)35(50)42-15-8-9-26(42)33(48)37-18-27(44)38-24(14-16-51-5)31(46)36-19-28(45)40-29/h10-13,20-21,24-26,29-30,43H,6-9,14-19H2,1-5H3,(H,36,46)(H,37,48)(H,38,44)(H,39,49)(H,40,45)(H,41,47)/t20-,21+,24+,25+,26+,29-,30-/m1/s1
• InChI Key: OEIJMTYKEXNNJU-ZLPWFYAUSA-N
• Popularity: 0 references 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	+	0.8983	89.83%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5468	54.68%
OATP2B1 inhibitior	+	0.5580	55.80%
OATP1B1 inhibitior	+	0.8155	81.55%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9407	94.07%
P-glycoprotein inhibitior	+	0.7570	75.70%
P-glycoprotein substrate	+	0.8525	85.25%
CYP3A4 substrate	+	0.6639	66.39%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.8030	80.30%
CYP3A4 inhibition	-	0.9019	90.19%
CYP2C9 inhibition	-	0.9094	90.94%
CYP2C19 inhibition	-	0.8876	88.76%
CYP2D6 inhibition	-	0.8691	86.91%
CYP1A2 inhibition	-	0.9623	96.23%
CYP2C8 inhibition	+	0.6753	67.53%
CYP inhibitory promiscuity	-	0.9900	99.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6758	67.58%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9248	92.48%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3636	36.36%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5907	59.07%
skin sensitisation	-	0.8934	89.34%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6549	65.49%
Acute Oral Toxicity (c)	III	0.6618	66.18%
Estrogen receptor binding	+	0.7842	78.42%
Androgen receptor binding	+	0.6487	64.87%
Thyroid receptor binding	+	0.5391	53.91%
Glucocorticoid receptor binding	+	0.6391	63.91%
Aromatase binding	+	0.6648	66.48%
PPAR gamma	+	0.7378	73.78%
Honey bee toxicity	-	0.7703	77.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6846	68.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.69%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.95%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.45%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	96.50%	95.93%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	96.40%	96.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.12%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.45%	95.89%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	94.25%	99.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.59%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.32%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.99%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.43%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	91.01%	97.05%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.75%	90.93%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.30%	93.40%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.06%	97.64%
CHEMBL4616	Q92847	Ghrelin receptor	88.79%	92.00%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	87.74%	97.50%
CHEMBL4071	P08311	Cathepsin G	87.58%	94.64%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.50%	99.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.70%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.45%	88.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.20%	100.00%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	85.91%	94.36%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.07%	91.76%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	85.06%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.82%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	84.06%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.19%	93.00%
CHEMBL3524	P56524	Histone deacetylase 4	83.18%	92.97%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.08%	95.50%
CHEMBL255	P29275	Adenosine A2b receptor	82.96%	98.59%
CHEMBL220	P22303	Acetylcholinesterase	82.84%	94.45%
CHEMBL2443	P49862	Kallikrein 7	82.37%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.76%	96.90%
CHEMBL4208	P20618	Proteasome component C5	80.65%	90.00%

Plants that contains it

• Annona glauca

Cross-Links

• PubChem: 163105344
• LOTUS: LTS0077459
• wikiData: Q105190295