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

Details

• Internal ID: 405f984c-294e-410f-92e9-cc230323b34c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,7S,10S,16S,22S,25S,28S)-22,28-bis[(4-hydroxyphenyl)methyl]-10,25-di(propan-2-yl)-3,9,12,18,21,24,27,30-octazatetracyclo[28.3.0.03,7.012,16]tritriacontane-2,8,11,17,20,23,26,29-octone
• SMILES (Canonical): CC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NCC(=O)NC(C(=O)N1)CC5=CC=C(C=C5)O)C(C)C)CC6=CC=C(C=C6)O
• SMILES (Isomeric): CC(C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@H](C(=O)N1)CC5=CC=C(C=C5)O)C(C)C)CC6=CC=C(C=C6)O
• InChI: InChI=1S/C45H60N8O10/c1-25(2)37-42(60)48-32(23-28-13-17-30(55)18-14-28)43(61)53-21-7-10-35(53)44(62)51-19-6-9-34(51)41(59)50-38(26(3)4)45(63)52-20-5-8-33(52)40(58)46-24-36(56)47-31(39(57)49-37)22-27-11-15-29(54)16-12-27/h11-18,25-26,31-35,37-38,54-55H,5-10,19-24H2,1-4H3,(H,46,58)(H,47,56)(H,48,60)(H,49,57)(H,50,59)/t31-,32-,33-,34-,35-,37-,38-/m0/s1
• InChI Key: BAQMGOUWOXKILR-NNXYFESASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₀N₈O₁₀
• Molecular Weight: 873.00 g/mol
• Exact Mass: 872.44324014 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 0.24
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8449	84.49%
Caco-2	-	0.8707	87.07%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8072	80.72%
OATP2B1 inhibitior	+	0.5598	55.98%
OATP1B1 inhibitior	+	0.8636	86.36%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7564	75.64%
BSEP inhibitior	+	0.9250	92.50%
P-glycoprotein inhibitior	+	0.7575	75.75%
P-glycoprotein substrate	+	0.8518	85.18%
CYP3A4 substrate	+	0.6367	63.67%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.7249	72.49%
CYP2C9 inhibition	-	0.8227	82.27%
CYP2C19 inhibition	-	0.7051	70.51%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	-	0.9811	98.11%
CYP2C8 inhibition	+	0.5225	52.25%
CYP inhibitory promiscuity	-	0.9088	90.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.7952	79.52%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6476	64.76%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	-	0.9122	91.22%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6801	68.01%
Acute Oral Toxicity (c)	III	0.6894	68.94%
Estrogen receptor binding	+	0.8179	81.79%
Androgen receptor binding	+	0.7255	72.55%
Thyroid receptor binding	+	0.5520	55.20%
Glucocorticoid receptor binding	-	0.4706	47.06%
Aromatase binding	+	0.5809	58.09%
PPAR gamma	+	0.7695	76.95%
Honey bee toxicity	-	0.8593	85.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7788	77.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.63%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.93%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.77%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.60%	90.08%
CHEMBL3524	P56524	Histone deacetylase 4	96.90%	92.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.16%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	95.14%	95.93%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	94.00%	96.69%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.61%	90.93%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.60%	82.38%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	90.97%	99.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.21%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	88.14%	97.05%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.11%	88.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.97%	90.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.61%	99.18%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.31%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.91%	95.56%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	86.10%	94.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.18%	100.00%
CHEMBL4616	Q92847	Ghrelin receptor	84.24%	92.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.15%	95.89%
CHEMBL1978	P11511	Cytochrome P450 19A1	82.60%	91.76%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.71%	85.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.58%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.29%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.23%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.06%	97.14%

Plants that contains it

• Annona senegalensis

Cross-Links

• PubChem: 11029295
• LOTUS: LTS0224804
• wikiData: Q104922355