cyclo[Leu-Thr-Pro-Leu-Trp-Val-Pro]

Details

• Internal ID: 1bf7ba7d-ef24-443b-bf37-30ae3f720443
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,15S,18S,21S,24S)-3-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
• InChI: InChI=1S/C42H62N8O8/c1-22(2)18-29-36(52)44-31(20-26-21-43-28-13-9-8-12-27(26)28)38(54)47-34(24(5)6)41(57)49-16-10-14-32(49)39(55)46-30(19-23(3)4)37(53)48-35(25(7)51)42(58)50-17-11-15-33(50)40(56)45-29/h8-9,12-13,21-25,29-35,43,51H,10-11,14-20H2,1-7H3,(H,44,52)(H,45,56)(H,46,55)(H,47,54)(H,48,53)/t25-,29+,30+,31+,32+,33+,34+,35+/m1/s1
• InChI Key: ZATKCOQFERAZOU-BMJCEDDMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂N₈O₈
• Molecular Weight: 807.00 g/mol
• Exact Mass: 806.46906097 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8154	81.54%
Caco-2	-	0.8703	87.03%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7065	70.65%
OATP2B1 inhibitior	+	0.5560	55.60%
OATP1B1 inhibitior	+	0.8937	89.37%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.8868	88.68%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8519	85.19%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.7803	78.03%
CYP3A4 substrate	+	0.6670	66.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7769	77.69%
CYP3A4 inhibition	-	0.7999	79.99%
CYP2C9 inhibition	-	0.9038	90.38%
CYP2C19 inhibition	-	0.8684	86.84%
CYP2D6 inhibition	-	0.9122	91.22%
CYP1A2 inhibition	-	0.8922	89.22%
CYP2C8 inhibition	-	0.7142	71.42%
CYP inhibitory promiscuity	-	0.8874	88.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6376	63.76%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9190	91.90%
Skin irritation	-	0.7931	79.31%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4359	43.59%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5557	55.57%
skin sensitisation	-	0.9079	90.79%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6619	66.19%
Acute Oral Toxicity (c)	III	0.6419	64.19%
Estrogen receptor binding	+	0.8022	80.22%
Androgen receptor binding	+	0.6240	62.40%
Thyroid receptor binding	+	0.5804	58.04%
Glucocorticoid receptor binding	+	0.6369	63.69%
Aromatase binding	+	0.6386	63.86%
PPAR gamma	+	0.7870	78.70%
Honey bee toxicity	-	0.8629	86.29%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7450	74.50%

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%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.84%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.61%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.08%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.45%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.56%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.54%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.97%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	95.00%	94.75%
CHEMBL3524	P56524	Histone deacetylase 4	94.70%	92.97%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.27%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.46%	97.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	93.04%	90.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.63%	95.56%
CHEMBL228	P31645	Serotonin transporter	90.83%	95.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.26%	89.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.08%	83.10%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.85%	92.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.83%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.30%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	86.70%	97.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.30%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.69%	94.45%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.75%	99.18%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.31%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.21%	97.25%
CHEMBL1949	P62937	Cyclophilin A	81.81%	98.57%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.01%	93.99%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.90%	82.38%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.87%	95.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.79%	95.83%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.60%	90.93%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.50%	97.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10417924
• LOTUS: LTS0209092
• wikiData: Q105370105