3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,17,20,23-heptaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

Details

• Internal ID: 25af8c84-ea2b-49ee-9f47-4eeca2a2873d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,17,20,23-heptaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• InChI: InChI=1S/C55H99N7O12/c1-13-38(12)49-55(73)74-40(23-21-19-17-15-14-16-18-20-22-33(2)3)30-46(63)58-41(24-25-47(64)65)50(68)59-43(28-36(8)9)52(70)57-39(26-34(4)5)32-56-42(27-35(6)7)51(69)61-45(31-48(66)67)53(71)60-44(29-37(10)11)54(72)62-49/h33-45,49,56H,13-32H2,1-12H3,(H,57,70)(H,58,63)(H,59,68)(H,60,71)(H,61,69)(H,62,72)(H,64,65)(H,66,67)/t38-,39+,40?,41-,42-,43-,44+,45-,49-/m0/s1
• InChI Key: MARDHXXFNCSTMG-USZBVSJPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₉N₇O₁₂
• Molecular Weight: 1050.40 g/mol
• Exact Mass: 1049.73517162 g/mol
• Topological Polar Surface Area (TPSA): 288.00 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.30
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5106	51.06%
Caco-2	-	0.8583	85.83%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6634	66.34%
OATP2B1 inhibitior	-	0.7236	72.36%
OATP1B1 inhibitior	+	0.8496	84.96%
OATP1B3 inhibitior	+	0.8700	87.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8863	88.63%
P-glycoprotein inhibitior	+	0.7412	74.12%
P-glycoprotein substrate	+	0.8234	82.34%
CYP3A4 substrate	+	0.6634	66.34%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.8143	81.43%
CYP3A4 inhibition	-	0.8083	80.83%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.9275	92.75%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.9402	94.02%
CYP2C8 inhibition	+	0.5110	51.10%
CYP inhibitory promiscuity	-	0.9898	98.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6463	64.63%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.7964	79.64%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4168	41.68%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8779	87.79%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5523	55.23%
Acute Oral Toxicity (c)	III	0.6987	69.87%
Estrogen receptor binding	+	0.8187	81.87%
Androgen receptor binding	+	0.6370	63.70%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6423	64.23%
Aromatase binding	+	0.6665	66.65%
PPAR gamma	+	0.7399	73.99%
Honey bee toxicity	-	0.8142	81.42%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4510	45.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.25%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	98.94%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	96.92%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.32%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	95.14%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.87%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.26%	90.08%
CHEMBL236	P41143	Delta opioid receptor	93.70%	99.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.49%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.20%	91.11%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.05%	82.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.01%	93.56%
CHEMBL325	Q13547	Histone deacetylase 1	90.06%	95.92%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.55%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.91%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.21%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.57%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.48%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.58%	93.00%
CHEMBL299	P17252	Protein kinase C alpha	85.54%	98.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.99%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.87%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.37%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.67%	95.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.50%	88.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.21%	90.93%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.90%	92.32%
CHEMBL340	P08684	Cytochrome P450 3A4	80.80%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101174694
• LOTUS: LTS0008116
• wikiData: Q105160474