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

Details

• Internal ID: c2a38651-f3f6-4bf9-90f7-143f7bc67102
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,7S,13S,16S,22S,28S,31S,34S)-34-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-31-(2-methylsulfanylethyl)-3,9,15,18,24,30,33,36,39-nonazahexacyclo[37.3.0.03,7.09,13.018,22.024,28]dotetracontane-2,8,14,17,23,29,32,35,38-nonone
• InChI: InChI=1S/C47H67N9O10S/c1-4-28(2)39-43(62)48-27-38(58)52-20-7-12-35(52)45(64)56-24-9-14-37(56)47(66)54-22-6-11-34(54)42(61)50-32(26-29-15-17-30(57)18-16-29)44(63)55-23-8-13-36(55)46(65)53-21-5-10-33(53)41(60)49-31(19-25-67-3)40(59)51-39/h15-18,28,31-37,39,57H,4-14,19-27H2,1-3H3,(H,48,62)(H,49,60)(H,50,61)(H,51,59)/t28-,31-,32-,33-,34-,35-,36-,37-,39-/m0/s1
• InChI Key: LBZDMGFFMGMXTH-WJPLZRFLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₇N₉O₁₀S
• Molecular Weight: 950.20 g/mol
• Exact Mass: 949.47316054 g/mol
• Topological Polar Surface Area (TPSA): 263.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 7

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	-	0.8603	86.03%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5468	54.68%
OATP2B1 inhibitior	-	0.7110	71.10%
OATP1B1 inhibitior	+	0.8312	83.12%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9561	95.61%
P-glycoprotein inhibitior	+	0.7552	75.52%
P-glycoprotein substrate	+	0.8586	85.86%
CYP3A4 substrate	+	0.6699	66.99%
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	+	0.7188	71.88%
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	-	0.9072	90.72%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3966	39.66%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5354	53.54%
skin sensitisation	-	0.8934	89.34%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4840	48.40%
Acute Oral Toxicity (c)	III	0.6618	66.18%
Estrogen receptor binding	+	0.8306	83.06%
Androgen receptor binding	+	0.7400	74.00%
Thyroid receptor binding	+	0.5497	54.97%
Glucocorticoid receptor binding	+	0.5600	56.00%
Aromatase binding	+	0.6400	64.00%
PPAR gamma	+	0.7456	74.56%
Honey bee toxicity	-	0.7589	75.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
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	99.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.38%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.46%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.04%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.90%	85.14%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	95.89%	96.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.03%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.71%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.58%	97.09%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	92.38%	99.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.07%	90.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	91.52%	91.76%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.52%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.91%	99.18%
CHEMBL226	P30542	Adenosine A1 receptor	88.53%	95.93%
CHEMBL4616	Q92847	Ghrelin receptor	88.21%	92.00%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	88.08%	94.36%
CHEMBL1902	P62942	FK506-binding protein 1A	88.06%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.81%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.28%	97.64%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.24%	97.25%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	85.19%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.42%	97.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	84.01%	96.31%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.01%	93.00%
CHEMBL4071	P08311	Cathepsin G	83.56%	94.64%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.33%	93.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.24%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.17%	88.56%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.30%	91.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.62%	92.68%
CHEMBL217	P14416	Dopamine D2 receptor	81.50%	95.62%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	80.29%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.14%	90.00%

Plants that contains it

• Leonurus japonicus

Cross-Links

• PubChem: 102062685
• LOTUS: LTS0031161
• wikiData: Q105149701