cyclo[Gln-Thr-Gly-Met-Ile-Pro-Ile-Pro]

Details

• Internal ID: 73610f0f-a77e-499b-bbdd-aa9c88e561f6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3-[(3S,6S,12S,15S,21S,24S,27S)-3,12-bis[(2S)-butan-2-yl]-21-[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-2,5,11,14,17,20,23,26-octaoxo-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontan-24-yl]propanamide
• SMILES (Canonical): CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)CC)CCSC)C(C)O)CCC(=O)N
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)[C@@H](C)CC)CCSC)[C@@H](C)O)CCC(=O)N
• InChI: InChI=1S/C38H63N9O10S/c1-7-20(3)29-37(56)47-17-10-12-26(47)35(54)44-30(21(4)8-2)38(57)46-16-9-11-25(46)34(53)42-23(13-14-27(39)49)32(51)45-31(22(5)48)36(55)40-19-28(50)41-24(15-18-58-6)33(52)43-29/h20-26,29-31,48H,7-19H2,1-6H3,(H2,39,49)(H,40,55)(H,41,50)(H,42,53)(H,43,52)(H,44,54)(H,45,51)/t20-,21-,22+,23-,24-,25-,26-,29-,30-,31-/m0/s1
• InChI Key: AGHMQSFIQFUAPE-ZHYJZJNISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₃N₉O₁₀S
• Molecular Weight: 838.00 g/mol
• Exact Mass: 837.44186041 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -1.99
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5780	57.80%
Caco-2	-	0.8638	86.38%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.6238	62.38%
OATP2B1 inhibitior	+	0.5577	55.77%
OATP1B1 inhibitior	+	0.8555	85.55%
OATP1B3 inhibitior	+	0.9128	91.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5835	58.35%
P-glycoprotein inhibitior	+	0.7358	73.58%
P-glycoprotein substrate	+	0.8299	82.99%
CYP3A4 substrate	+	0.6382	63.82%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8254	82.54%
CYP3A4 inhibition	-	0.9846	98.46%
CYP2C9 inhibition	-	0.9370	93.70%
CYP2C19 inhibition	-	0.9395	93.95%
CYP2D6 inhibition	-	0.9145	91.45%
CYP1A2 inhibition	-	0.9343	93.43%
CYP2C8 inhibition	-	0.5906	59.06%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6148	61.48%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9038	90.38%
Skin irritation	-	0.7695	76.95%
Skin corrosion	-	0.9085	90.85%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5901	59.01%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.8857	88.57%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5488	54.88%
Acute Oral Toxicity (c)	III	0.6339	63.39%
Estrogen receptor binding	+	0.7974	79.74%
Androgen receptor binding	+	0.6393	63.93%
Thyroid receptor binding	+	0.5179	51.79%
Glucocorticoid receptor binding	+	0.5714	57.14%
Aromatase binding	+	0.6831	68.31%
PPAR gamma	+	0.7127	71.27%
Honey bee toxicity	-	0.8300	83.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.8221	82.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.17%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.38%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.46%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.06%	94.45%
CHEMBL4071	P08311	Cathepsin G	95.21%	94.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.31%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	94.10%	94.45%
CHEMBL2443	P49862	Kallikrein 7	94.01%	94.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.33%	96.31%
CHEMBL221	P23219	Cyclooxygenase-1	92.06%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.88%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.70%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.57%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.48%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.41%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.39%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.66%	93.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.18%	82.38%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	87.67%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.43%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.95%	97.64%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	86.92%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.44%	99.18%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.93%	91.03%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	85.47%	96.11%
CHEMBL226	P30542	Adenosine A1 receptor	85.33%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.50%	100.00%
CHEMBL3474	P14555	Phospholipase A2 group IIA	83.81%	94.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.41%	96.47%
CHEMBL255	P29275	Adenosine A2b receptor	82.24%	98.59%
CHEMBL1902	P62942	FK506-binding protein 1A	81.60%	97.05%
CHEMBL4447	Q9Y337	Kallikrein 5	81.16%	87.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.12%	93.04%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.00%	97.47%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.76%	97.43%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.73%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.56%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.27%	94.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.25%	98.05%

Plants that contains it

• Annona cherimola

Cross-Links

• PubChem: 163103357
• LOTUS: LTS0055484
• wikiData: Q104911765