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

Details

• Internal ID: b8c849bf-022b-446f-8732-a7fd5f7fc0fa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,12S,15S,18S,24S)-12,15,18-tris[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
• SMILES (Canonical): CC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O
• SMILES (Isomeric): CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O
• InChI: InChI=1S/C44H53N7O10/c1-25(2)38-44(61)51-20-3-5-35(51)41(58)45-24-37(55)46-32(21-26-7-13-29(52)14-8-26)39(56)47-33(22-27-9-15-30(53)16-10-27)40(57)48-34(23-28-11-17-31(54)18-12-28)43(60)50-19-4-6-36(50)42(59)49-38/h7-18,25,32-36,38,52-54H,3-6,19-24H2,1-2H3,(H,45,58)(H,46,55)(H,47,56)(H,48,57)(H,49,59)/t32-,33-,34-,35-,36-,38-/m0/s1
• InChI Key: FTMUUEDUOVORQE-WUNUBKHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₃N₇O₁₀
• Molecular Weight: 839.90 g/mol
• Exact Mass: 839.38539091 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 0.54
• 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	+	0.8698	86.98%
Caco-2	-	0.8754	87.54%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8006	80.06%
OATP2B1 inhibitior	+	0.5592	55.92%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7814	78.14%
BSEP inhibitior	+	0.9055	90.55%
P-glycoprotein inhibitior	+	0.7764	77.64%
P-glycoprotein substrate	+	0.8487	84.87%
CYP3A4 substrate	+	0.6146	61.46%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.8009	80.09%
CYP2C9 inhibition	-	0.8141	81.41%
CYP2C19 inhibition	-	0.6583	65.83%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	-	0.9839	98.39%
CYP2C8 inhibition	+	0.4484	44.84%
CYP inhibitory promiscuity	-	0.9095	90.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6628	66.28%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9154	91.54%
Skin irritation	-	0.7919	79.19%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6914	69.14%
Micronuclear	+	0.8200	82.00%
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	+	0.9500	95.00%
Nephrotoxicity	-	0.6180	61.80%
Acute Oral Toxicity (c)	III	0.7020	70.20%
Estrogen receptor binding	+	0.7958	79.58%
Androgen receptor binding	+	0.7074	70.74%
Thyroid receptor binding	+	0.5594	55.94%
Glucocorticoid receptor binding	+	0.5990	59.90%
Aromatase binding	+	0.5750	57.50%
PPAR gamma	+	0.7680	76.80%
Honey bee toxicity	-	0.8834	88.34%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7796	77.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.58%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.66%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.62%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.45%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	96.02%	92.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.02%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	93.53%	90.93%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	92.47%	96.69%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.88%	82.38%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	91.77%	99.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.51%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.07%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.43%	88.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.97%	90.71%
CHEMBL1902	P62942	FK506-binding protein 1A	87.93%	97.05%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.90%	99.18%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.11%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.91%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	85.99%	95.93%
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%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.87%	93.00%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	81.56%	94.36%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.56%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

• Stellaria delavayi

Cross-Links

• PubChem: 10724206
• LOTUS: LTS0218439
• wikiData: Q105001147