cyclo[Gly-Gly-Tyr-Ile-Pro-Pro-Ile-Ser]

Details

• Internal ID: d6ef2670-4af2-4e40-b6e8-8939d950e681
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,9S,12S,21S,24S,27S)-9,24-bis[(2S)-butan-2-yl]-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone
• InChI: InChI=1S/C38H56N8O10/c1-5-21(3)31-36(54)42-26(20-47)33(51)40-18-29(49)39-19-30(50)41-25(17-23-11-13-24(48)14-12-23)34(52)44-32(22(4)6-2)38(56)46-16-8-10-28(46)37(55)45-15-7-9-27(45)35(53)43-31/h11-14,21-22,25-28,31-32,47-48H,5-10,15-20H2,1-4H3,(H,39,49)(H,40,51)(H,41,50)(H,42,54)(H,43,53)(H,44,52)/t21-,22-,25-,26-,27-,28-,31-,32-/m0/s1
• InChI Key: QQQGBGKQDJAEAC-PHPRFWOOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₆N₈O₁₀
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.41194001 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -1.81
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9014	90.14%
Caco-2	-	0.8703	87.03%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6591	65.91%
OATP2B1 inhibitior	+	0.5587	55.87%
OATP1B1 inhibitior	+	0.8356	83.56%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9049	90.49%
P-glycoprotein inhibitior	+	0.7451	74.51%
P-glycoprotein substrate	+	0.8517	85.17%
CYP3A4 substrate	+	0.6528	65.28%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.7865	78.65%
CYP3A4 inhibition	-	0.9382	93.82%
CYP2C9 inhibition	-	0.9540	95.40%
CYP2C19 inhibition	-	0.9376	93.76%
CYP2D6 inhibition	-	0.8798	87.98%
CYP1A2 inhibition	-	0.9492	94.92%
CYP2C8 inhibition	+	0.5990	59.90%
CYP inhibitory promiscuity	-	0.9719	97.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6530	65.30%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9147	91.47%
Skin irritation	-	0.7918	79.18%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4418	44.18%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5605	56.05%
skin sensitisation	-	0.8982	89.82%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6012	60.12%
Acute Oral Toxicity (c)	III	0.5720	57.20%
Estrogen receptor binding	+	0.8037	80.37%
Androgen receptor binding	+	0.7099	70.99%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	-	0.4761	47.61%
Aromatase binding	+	0.6228	62.28%
PPAR gamma	+	0.7305	73.05%
Honey bee toxicity	-	0.8104	81.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.4622	46.22%

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	98.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.21%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.16%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	96.82%	95.93%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	96.44%	96.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.28%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.13%	97.25%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	94.11%	99.09%
CHEMBL3524	P56524	Histone deacetylase 4	93.50%	92.97%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	92.81%	94.36%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.82%	82.38%
CHEMBL4071	P08311	Cathepsin G	91.65%	94.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.62%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.55%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.39%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.25%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.37%	97.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.36%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.42%	100.00%
CHEMBL4616	Q92847	Ghrelin receptor	87.35%	92.00%
CHEMBL1902	P62942	FK506-binding protein 1A	87.32%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.66%	95.56%
CHEMBL2443	P49862	Kallikrein 7	85.91%	94.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.18%	99.18%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.49%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.04%	94.75%
CHEMBL4040	P28482	MAP kinase ERK2	83.25%	83.82%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.85%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.82%	95.83%
CHEMBL4208	P20618	Proteasome component C5	82.58%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.55%	93.40%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	81.09%	97.50%
CHEMBL1801	P00747	Plasminogen	80.83%	92.44%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.60%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.40%	89.00%

Plants that contains it

• Pseudostellaria heterophylla

Cross-Links

• PubChem: 163105715
• LOTUS: LTS0221206
• wikiData: Q105225992