[2-[3-Acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] decanoate

Details

• Internal ID: d98635f4-7caf-4e14-b3b9-a9f5c9044af6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [2-[3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OC1C(C(OC1(CO)OC2C(C(C(C(O2)CO)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C)CO)O
• SMILES (Isomeric): CCCCCCCCCC(=O)OC1C(C(OC1(CO)OC2C(C(C(C(O2)CO)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C)CO)O
• InChI: InChI=1S/C32H54O15/c1-7-8-9-10-11-12-13-14-23(37)43-28-24(38)21(15-33)46-32(28,17-35)47-31-27(41-20(6)36)26(45-30(40)19(4)5)25(22(16-34)42-31)44-29(39)18(2)3/h18-19,21-22,24-28,31,33-35,38H,7-17H2,1-6H3
• InChI Key: XYAFGKCRDICDOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₅
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.34627101 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 15
• H-Bond Donor: 4
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5733	57.33%
Caco-2	-	0.8493	84.93%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8481	84.81%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7556	75.56%
P-glycoprotein inhibitior	+	0.7204	72.04%
P-glycoprotein substrate	-	0.6410	64.10%
CYP3A4 substrate	+	0.6557	65.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8909	89.09%
CYP3A4 inhibition	-	0.5942	59.42%
CYP2C9 inhibition	-	0.8255	82.55%
CYP2C19 inhibition	-	0.8274	82.74%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.9039	90.39%
CYP2C8 inhibition	-	0.5935	59.35%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6661	66.61%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9117	91.17%
Skin irritation	-	0.7787	77.87%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3747	37.47%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6272	62.72%
skin sensitisation	-	0.9353	93.53%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6696	66.96%
Acute Oral Toxicity (c)	III	0.5448	54.48%
Estrogen receptor binding	+	0.7902	79.02%
Androgen receptor binding	+	0.6481	64.81%
Thyroid receptor binding	-	0.6103	61.03%
Glucocorticoid receptor binding	+	0.6582	65.82%
Aromatase binding	+	0.6367	63.67%
PPAR gamma	+	0.6068	60.68%
Honey bee toxicity	-	0.7333	73.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6305	63.05%
Fish aquatic toxicity	+	0.8969	89.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	98.14%	98.03%
CHEMBL230	P35354	Cyclooxygenase-2	97.97%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	97.31%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.34%	97.29%
CHEMBL2581	P07339	Cathepsin D	96.30%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.05%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	95.97%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.82%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.93%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.37%	85.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	93.96%	82.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.96%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.03%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.18%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.07%	95.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.00%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	89.64%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.15%	83.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	88.51%	92.32%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.39%	91.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.54%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.83%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.45%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.29%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.04%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	84.71%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.56%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.37%	94.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.87%	95.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.72%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.81%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.14%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.82%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.78%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.37%	96.00%

Plants that contains it

• Solanum neocardenasii

Cross-Links

• PubChem: 14017112
• LOTUS: LTS0018126
• wikiData: Q105344407