cyclo[Gly-Leu-Leu-Leu-aThr-Pro-Trp]

Details

• Internal ID: 96b958bd-d25b-4fcc-8cfd-619fa434e1cf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6S,9S,12S,18S,21S)-3-[(1S)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-6,9,12-tris(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• InChI: InChI=1S/C40H60N8O8/c1-21(2)15-28-36(52)44-29(16-22(3)4)37(53)45-30(17-23(5)6)38(54)47-34(24(7)49)40(56)48-14-10-13-32(48)39(55)46-31(35(51)42-20-33(50)43-28)18-25-19-41-27-12-9-8-11-26(25)27/h8-9,11-12,19,21-24,28-32,34,41,49H,10,13-18,20H2,1-7H3,(H,42,51)(H,43,50)(H,44,52)(H,45,53)(H,46,55)(H,47,54)/t24-,28-,29-,30-,31-,32-,34-/m0/s1
• InChI Key: MUYJIBHYNYIVBX-BKKYOMMVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀N₈O₈
• Molecular Weight: 781.00 g/mol
• Exact Mass: 780.45341090 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9117	91.17%
Caco-2	-	0.8757	87.57%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7259	72.59%
OATP2B1 inhibitior	+	0.5542	55.42%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.8868	88.68%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8970	89.70%
P-glycoprotein inhibitior	+	0.7520	75.20%
P-glycoprotein substrate	+	0.8304	83.04%
CYP3A4 substrate	+	0.6835	68.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7769	77.69%
CYP3A4 inhibition	-	0.8267	82.67%
CYP2C9 inhibition	-	0.9016	90.16%
CYP2C19 inhibition	-	0.8559	85.59%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.9332	93.32%
CYP2C8 inhibition	-	0.6124	61.24%
CYP inhibitory promiscuity	-	0.9072	90.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6251	62.51%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9216	92.16%
Skin irritation	-	0.7931	79.31%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4424	44.24%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6057	60.57%
skin sensitisation	-	0.9108	91.08%
Respiratory toxicity	+	0.9444	94.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6184	61.84%
Estrogen receptor binding	+	0.7922	79.22%
Androgen receptor binding	-	0.5504	55.04%
Thyroid receptor binding	+	0.5680	56.80%
Glucocorticoid receptor binding	+	0.5968	59.68%
Aromatase binding	+	0.6272	62.72%
PPAR gamma	+	0.7508	75.08%
Honey bee toxicity	-	0.8266	82.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.3826	38.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.65%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.13%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.05%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.95%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	98.01%	92.97%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.99%	96.31%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.32%	88.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.20%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.94%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.89%	95.56%
CHEMBL228	P31645	Serotonin transporter	92.90%	95.51%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.37%	90.71%
CHEMBL321	P14780	Matrix metalloproteinase 9	91.42%	92.12%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.25%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.13%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.95%	94.75%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	90.95%	96.39%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.43%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.55%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.54%	95.89%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.27%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	87.87%	97.05%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.48%	99.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.36%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.72%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.33%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.03%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	84.98%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.77%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.57%	90.93%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.37%	82.38%
CHEMBL2443	P49862	Kallikrein 7	82.92%	94.00%
CHEMBL4071	P08311	Cathepsin G	82.00%	94.64%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.83%	97.56%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.54%	91.43%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	81.01%	99.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.53%	95.83%

Plants that contains it

• Jatropha integerrima

Cross-Links

• PubChem: 163194220
• LOTUS: LTS0239134
• wikiData: Q105172817