3-[9-(Carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-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: 715cddbc-2d58-4526-9470-8916c97231a9
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-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
• SMILES (Canonical): CCC(C)CCCCCCCCCCC1CC(=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)C(C)C)CCC(=O)O
• SMILES (Isomeric): CCC(C)CCCCCCCCCCC1CC(=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)C(C)C)CCC(=O)O
• InChI: InChI=1S/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)
• InChI Key: ZJBYJHYERISUES-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: 8.60
• Atomic LogP (AlogP): 4.80
• 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	-	0.7243	72.43%
OATP1B1 inhibitior	+	0.8271	82.71%
OATP1B3 inhibitior	+	0.8582	85.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8140	81.40%
BSEP inhibitior	+	0.8845	88.45%
P-glycoprotein inhibitior	+	0.7411	74.11%
P-glycoprotein substrate	+	0.8563	85.63%
CYP3A4 substrate	+	0.6583	65.83%
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	+	0.5205	52.05%
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	-	0.8982	89.82%
Skin irritation	-	0.7848	78.48%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4213	42.13%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8744	87.44%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7178	71.78%
Acute Oral Toxicity (c)	III	0.6834	68.34%
Estrogen receptor binding	+	0.8203	82.03%
Androgen receptor binding	+	0.6704	67.04%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6224	62.24%
Aromatase binding	+	0.6647	66.47%
PPAR gamma	+	0.7262	72.62%
Honey bee toxicity	-	0.8599	85.99%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
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	99.44%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	98.86%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.63%	96.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.05%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.64%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.04%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	92.51%	94.75%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.68%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.70%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.70%	91.11%
CHEMBL1949	P62937	Cyclophilin A	89.39%	98.57%
CHEMBL2996	Q05655	Protein kinase C delta	89.16%	97.79%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	89.15%	92.32%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.10%	82.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.63%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.38%	90.71%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.48%	96.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.39%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.17%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	84.81%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.47%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.01%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.95%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.44%	97.64%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.79%	98.75%
CHEMBL236	P41143	Delta opioid receptor	82.20%	99.35%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.90%	94.66%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.39%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	80.34%	100.00%

Plants that contains it

• Tephrosia purpurea

Cross-Links

• PubChem: 162988884
• LOTUS: LTS0007822
• wikiData: Q105029722