cyclo[DL-Asn-DL-Gln-DL-xiHyp-DL-Asn-DL-Ser-bAla(3-tridecyl(11-Me))-DL-Asn-DL-Tyr]

Details

• Internal ID: 8c5e930d-a8cb-44c6-9330-2a81febd30cb
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[6,12,22-tris(2-amino-2-oxoethyl)-27-hydroxy-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
• InChI: InChI=1S/C51H80N12O15/c1-3-28(2)12-10-8-6-4-5-7-9-11-13-30-21-44(71)57-35(23-41(53)68)46(73)59-34(20-29-14-16-31(65)17-15-29)45(72)60-36(24-42(54)69)47(74)58-33(18-19-40(52)67)51(78)63-26-32(66)22-39(63)50(77)61-37(25-43(55)70)48(75)62-38(27-64)49(76)56-30/h14-17,28,30,32-39,64-66H,3-13,18-27H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H2,55,70)(H,56,76)(H,57,71)(H,58,74)(H,59,73)(H,60,72)(H,61,77)(H,62,75)
• InChI Key: XJPJPGINMPTJPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀N₁₂O₁₅
• Molecular Weight: 1101.30 g/mol
• Exact Mass: 1100.58660989 g/mol
• Topological Polar Surface Area (TPSA): 457.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -3.48
• H-Bond Acceptor: 15
• H-Bond Donor: 14
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	-	0.8629	86.29%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.4503	45.03%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8319	83.19%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9106	91.06%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.8855	88.55%
CYP3A4 substrate	+	0.6965	69.65%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.7877	78.77%
CYP3A4 inhibition	-	0.9359	93.59%
CYP2C9 inhibition	-	0.9379	93.79%
CYP2C19 inhibition	-	0.9078	90.78%
CYP2D6 inhibition	-	0.8638	86.38%
CYP1A2 inhibition	-	0.9405	94.05%
CYP2C8 inhibition	+	0.7212	72.12%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	+	0.9159	91.59%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6552	65.52%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.7861	78.61%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6628	66.28%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5004	50.04%
skin sensitisation	-	0.8853	88.53%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5652	56.52%
Acute Oral Toxicity (c)	III	0.5997	59.97%
Estrogen receptor binding	+	0.7654	76.54%
Androgen receptor binding	+	0.7114	71.14%
Thyroid receptor binding	-	0.5400	54.00%
Glucocorticoid receptor binding	-	0.5269	52.69%
Aromatase binding	+	0.6473	64.73%
PPAR gamma	+	0.7244	72.44%
Honey bee toxicity	-	0.8024	80.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7021	70.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.15%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.72%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.16%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.91%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.37%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.91%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.87%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.63%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.62%	82.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.04%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.59%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.33%	97.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.67%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.59%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	90.03%	98.03%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.66%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.14%	93.00%
CHEMBL236	P41143	Delta opioid receptor	89.00%	99.35%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.42%	95.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	87.94%	94.01%
CHEMBL2514	O95665	Neurotensin receptor 2	86.45%	100.00%
CHEMBL3045	P05771	Protein kinase C beta	86.22%	97.63%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.50%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.11%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162968525
• LOTUS: LTS0209521
• wikiData: Q105329125