cyclo[Gly-Ile-Val-Tyr-Phe-Pro]

Details

• Internal ID: de3a7114-8182-4edd-8022-1ad5d9a4fc01
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6S,9S,12S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C36H48N6O7/c1-5-22(4)31-35(48)41-30(21(2)3)34(47)38-26(18-24-13-15-25(43)16-14-24)32(45)39-27(19-23-10-7-6-8-11-23)36(49)42-17-9-12-28(42)33(46)37-20-29(44)40-31/h6-8,10-11,13-16,21-22,26-28,30-31,43H,5,9,12,17-20H2,1-4H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)(H,41,48)/t22-,26-,27-,28-,30-,31-/m0/s1
• InChI Key: HYJVANPNJUWJBY-LVPXBQTASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈N₆O₇
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.35844789 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9307	93.07%
Caco-2	-	0.8696	86.96%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7057	70.57%
OATP2B1 inhibitior	-	0.5693	56.93%
OATP1B1 inhibitior	+	0.8325	83.25%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7564	75.64%
BSEP inhibitior	+	0.9701	97.01%
P-glycoprotein inhibitior	+	0.7753	77.53%
P-glycoprotein substrate	+	0.8494	84.94%
CYP3A4 substrate	+	0.6496	64.96%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.6566	65.66%
CYP2C9 inhibition	-	0.8224	82.24%
CYP2C19 inhibition	-	0.7239	72.39%
CYP2D6 inhibition	-	0.8665	86.65%
CYP1A2 inhibition	-	0.9771	97.71%
CYP2C8 inhibition	+	0.5799	57.99%
CYP inhibitory promiscuity	-	0.9289	92.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6428	64.28%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9387	93.87%
Skin irritation	-	0.7976	79.76%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.6208	62.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7078	70.78%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5997	59.97%
skin sensitisation	-	0.9103	91.03%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6254	62.54%
Acute Oral Toxicity (c)	III	0.6660	66.60%
Estrogen receptor binding	+	0.7523	75.23%
Androgen receptor binding	+	0.6245	62.45%
Thyroid receptor binding	+	0.5594	55.94%
Glucocorticoid receptor binding	+	0.7006	70.06%
Aromatase binding	+	0.5556	55.56%
PPAR gamma	+	0.7886	78.86%
Honey bee toxicity	-	0.8290	82.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9078	90.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.50%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.22%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.97%	90.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.92%	91.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.74%	97.64%
CHEMBL3524	P56524	Histone deacetylase 4	93.71%	92.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.23%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.01%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.96%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.46%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.90%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	90.27%	99.09%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.45%	92.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.79%	93.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	88.18%	96.69%
CHEMBL1902	P62942	FK506-binding protein 1A	87.31%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.12%	99.18%
CHEMBL4071	P08311	Cathepsin G	86.35%	94.64%
CHEMBL3202	P48147	Prolyl endopeptidase	86.35%	90.65%
CHEMBL226	P30542	Adenosine A1 receptor	85.69%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.25%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.78%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.40%	86.33%
CHEMBL4616	Q92847	Ghrelin receptor	82.63%	92.00%
CHEMBL4447	Q9Y337	Kallikrein 5	81.48%	87.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.31%	90.71%
CHEMBL206	P03372	Estrogen receptor alpha	80.34%	97.64%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.12%	95.48%

Plants that contains it

• Dianthus longicalyx

Cross-Links

• PubChem: 11239323
• LOTUS: LTS0087131
• wikiData: Q105035342