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

Details

• Internal ID: 1b19bc91-66ff-44b9-947c-0e5451947f5b
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• SMILES (Canonical): CCCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C)CC(C)C)CC(C)C)CCC(=O)O
• SMILES (Isomeric): CCCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C)CC(C)C)CC(C)C)CCC(=O)O
• InChI: InChI=1S/C52H91N7O13/c1-11-12-13-14-15-16-17-18-19-20-21-22-36-29-43(60)54-37(23-24-44(61)62)47(66)56-39(26-32(4)5)49(68)57-38(25-31(2)3)48(67)53-35(10)46(65)55-41(30-45(63)64)51(70)58-40(27-33(6)7)50(69)59-42(28-34(8)9)52(71)72-36/h31-42H,11-30H2,1-10H3,(H,53,67)(H,54,60)(H,55,65)(H,56,66)(H,57,68)(H,58,70)(H,59,69)(H,61,62)(H,63,64)
• InChI Key: DBWQOVCXXYQRNR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₁N₇O₁₃
• Molecular Weight: 1022.30 g/mol
• Exact Mass: 1021.66748598 g/mol
• Topological Polar Surface Area (TPSA): 305.00 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 4.94
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 25

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	-	0.8581	85.81%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6702	67.02%
OATP2B1 inhibitior	-	0.7231	72.31%
OATP1B1 inhibitior	+	0.8062	80.62%
OATP1B3 inhibitior	+	0.8582	85.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8140	81.40%
BSEP inhibitior	+	0.9126	91.26%
P-glycoprotein inhibitior	+	0.7408	74.08%
P-glycoprotein substrate	+	0.8274	82.74%
CYP3A4 substrate	+	0.6056	60.56%
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	-	0.6011	60.11%
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	-	0.8975	89.75%
Skin irritation	-	0.7848	78.48%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4395	43.95%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5551	55.51%
skin sensitisation	-	0.8744	87.44%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6440	64.40%
Acute Oral Toxicity (c)	III	0.6834	68.34%
Estrogen receptor binding	+	0.8040	80.40%
Androgen receptor binding	+	0.6689	66.89%
Thyroid receptor binding	-	0.4921	49.21%
Glucocorticoid receptor binding	+	0.6094	60.94%
Aromatase binding	+	0.6781	67.81%
PPAR gamma	+	0.7124	71.24%
Honey bee toxicity	-	0.9165	91.65%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5860	58.60%
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	99.56%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.91%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.09%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.04%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.81%	96.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.30%	90.08%
CHEMBL299	P17252	Protein kinase C alpha	92.13%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.77%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.66%	95.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	90.47%	92.32%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.50%	91.11%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	89.20%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.73%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	88.60%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.57%	97.29%
CHEMBL2996	Q05655	Protein kinase C delta	87.92%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.87%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.76%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.20%	97.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.55%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	86.07%	94.45%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.92%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.56%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.44%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.42%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.11%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.05%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.94%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	83.83%	91.19%
CHEMBL1781	P11387	DNA topoisomerase I	83.44%	97.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.76%	97.09%
CHEMBL236	P41143	Delta opioid receptor	81.57%	99.35%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.64%	93.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.31%	96.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75603885
• LOTUS: LTS0096635
• wikiData: Q104974899