3-[9-(Carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

Details

• Internal ID: 2b508f29-5734-480a-85e7-55ce2bb6355f
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• InChI: InChI=1S/C53H93N7O13/c1-13-34(10)27-35(11)20-18-16-14-15-17-19-21-37-28-43(61)55-38(22-23-44(62)63)48(67)60-46(33(8)9)52(71)58-39(24-30(2)3)49(68)54-36(12)47(66)56-41(29-45(64)65)51(70)57-40(25-31(4)5)50(69)59-42(26-32(6)7)53(72)73-37/h30-42,46H,13-29H2,1-12H3,(H,54,68)(H,55,61)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,62,63)(H,64,65)
• InChI Key: LFRPJDOOHUTCTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₃N₇O₁₃
• Molecular Weight: 1036.30 g/mol
• Exact Mass: 1035.68313605 g/mol
• Topological Polar Surface Area (TPSA): 305.00 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5808	58.08%
Caco-2	-	0.8587	85.87%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6702	67.02%
OATP2B1 inhibitior	-	0.7248	72.48%
OATP1B1 inhibitior	+	0.8072	80.72%
OATP1B3 inhibitior	+	0.8582	85.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8140	81.40%
BSEP inhibitior	+	0.9459	94.59%
P-glycoprotein inhibitior	+	0.7405	74.05%
P-glycoprotein substrate	+	0.8748	87.48%
CYP3A4 substrate	+	0.6717	67.17%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8892	88.92%
CYP3A4 inhibition	-	0.6268	62.68%
CYP2C9 inhibition	-	0.9301	93.01%
CYP2C19 inhibition	-	0.9198	91.98%
CYP2D6 inhibition	-	0.9321	93.21%
CYP1A2 inhibition	-	0.9344	93.44%
CYP2C8 inhibition	+	0.5799	57.99%
CYP inhibitory promiscuity	-	0.9792	97.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6629	66.29%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7848	78.48%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4063	40.63%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8744	87.44%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7370	73.70%
Acute Oral Toxicity (c)	III	0.6834	68.34%
Estrogen receptor binding	+	0.8105	81.05%
Androgen receptor binding	+	0.6952	69.52%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6340	63.40%
Aromatase binding	+	0.6591	65.91%
PPAR gamma	+	0.7436	74.36%
Honey bee toxicity	-	0.8466	84.66%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7118	71.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.61%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.27%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.24%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.70%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.93%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.39%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	93.01%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.88%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.00%	85.14%
CHEMBL1949	P62937	Cyclophilin A	90.65%	98.57%
CHEMBL236	P41143	Delta opioid receptor	90.29%	99.35%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	89.81%	92.32%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.75%	82.38%
CHEMBL2996	Q05655	Protein kinase C delta	89.43%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.31%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	88.85%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.59%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.45%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.31%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.32%	99.23%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	85.22%	96.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.76%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.39%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.07%	91.19%
CHEMBL206	P03372	Estrogen receptor alpha	83.57%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.56%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.45%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.44%	91.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.64%	98.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.32%	90.93%
CHEMBL2514	O95665	Neurotensin receptor 2	82.21%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.23%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816555
• LOTUS: LTS0273530
• wikiData: Q105151147