cyclo[Ala-Ile-Val-Pro-Gly-Tyr-Val-aIle]

Details

• Internal ID: 4ef10b95-8520-4dce-906e-fddb620ca86c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,12S,15S,18S,24S)-6-[(2S)-butan-2-yl]-12-[(2R)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
• InChI: InChI=1S/C41H64N8O9/c1-10-23(7)33-39(56)43-25(9)35(52)47-34(24(8)11-2)40(57)46-32(22(5)6)41(58)49-18-12-13-29(49)37(54)42-20-30(51)44-28(19-26-14-16-27(50)17-15-26)36(53)45-31(21(3)4)38(55)48-33/h14-17,21-25,28-29,31-34,50H,10-13,18-20H2,1-9H3,(H,42,54)(H,43,56)(H,44,51)(H,45,53)(H,46,57)(H,47,52)(H,48,55)/t23-,24+,25+,28+,29+,31+,32+,33+,34+/m1/s1
• InChI Key: JVQXCSNXHNUDOP-OKEZYHIISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄N₈O₉
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.47962565 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9361	93.61%
Caco-2	-	0.8616	86.16%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7070	70.70%
OATP2B1 inhibitior	-	0.5733	57.33%
OATP1B1 inhibitior	+	0.8059	80.59%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9011	90.11%
P-glycoprotein inhibitior	+	0.7522	75.22%
P-glycoprotein substrate	+	0.8879	88.79%
CYP3A4 substrate	+	0.6555	65.55%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.8636	86.36%
CYP2C9 inhibition	-	0.8969	89.69%
CYP2C19 inhibition	-	0.8022	80.22%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	-	0.9636	96.36%
CYP2C8 inhibition	+	0.5993	59.93%
CYP inhibitory promiscuity	-	0.9646	96.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6605	66.05%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.7870	78.70%
Skin corrosion	-	0.9157	91.57%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4630	46.30%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6230	62.30%
skin sensitisation	-	0.9009	90.09%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6665	66.65%
Acute Oral Toxicity (c)	III	0.6331	63.31%
Estrogen receptor binding	+	0.7688	76.88%
Androgen receptor binding	+	0.6457	64.57%
Thyroid receptor binding	+	0.5439	54.39%
Glucocorticoid receptor binding	+	0.6166	61.66%
Aromatase binding	+	0.6404	64.04%
PPAR gamma	+	0.7397	73.97%
Honey bee toxicity	-	0.8330	83.30%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7342	73.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.46%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.79%	90.08%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	97.07%	96.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.65%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.25%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.19%	94.45%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	95.16%	99.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.19%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.58%	90.93%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.44%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.27%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.51%	94.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.29%	93.10%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	90.29%	94.36%
CHEMBL1902	P62942	FK506-binding protein 1A	90.22%	97.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.07%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	89.29%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.24%	91.11%
CHEMBL4616	Q92847	Ghrelin receptor	89.18%	92.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.00%	99.18%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.37%	97.64%
CHEMBL206	P03372	Estrogen receptor alpha	88.11%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.60%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.57%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.08%	95.56%
CHEMBL1949	P62937	Cyclophilin A	84.25%	98.57%
CHEMBL3524	P56524	Histone deacetylase 4	83.92%	92.97%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.82%	88.56%
CHEMBL217	P14416	Dopamine D2 receptor	83.37%	95.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.35%	93.40%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.81%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.83%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.53%	97.14%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.48%	97.50%
CHEMBL4208	P20618	Proteasome component C5	80.39%	90.00%

Plants that contains it

• Annona glabra

Cross-Links

• PubChem: 163104640
• LOTUS: LTS0191510
• wikiData: Q105135914