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

Details

• Internal ID: e6716a16-c936-4db1-9e01-ed4976cd614c
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [5-acetyloxy-6-[3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate
• SMILES (Canonical): CCCCCC(=O)OC1C(OC(C(C1OC(=O)C(C)C)OC(=O)C)OC2(C(C(C(O2)CO)O)OC(=O)CCCCC)CO)CO
• SMILES (Isomeric): CCCCCC(=O)OC1C(OC(C(C1OC(=O)C(C)C)OC(=O)C)OC2(C(C(C(O2)CO)O)OC(=O)CCCCC)CO)CO
• InChI: InChI=1S/C30H50O15/c1-6-8-10-12-21(35)41-24-20(15-32)40-29(26(39-18(5)34)25(24)43-28(38)17(3)4)45-30(16-33)27(23(37)19(14-31)44-30)42-22(36)13-11-9-7-2/h17,19-20,23-27,29,31-33,37H,6-16H2,1-5H3
• InChI Key: BVFYJVCMRWNZTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₁₅
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.31497088 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 15
• H-Bond Donor: 4
• Rotatable Bonds: 18

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	-	0.8344	83.44%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8308	83.08%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7494	74.94%
P-glycoprotein inhibitior	+	0.7036	70.36%
P-glycoprotein substrate	-	0.6297	62.97%
CYP3A4 substrate	+	0.6526	65.26%
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	-	0.5905	59.05%
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	-	0.9129	91.29%
Skin irritation	-	0.7787	77.87%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5497	54.97%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6291	62.91%
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	+	0.6956	69.56%
Acute Oral Toxicity (c)	III	0.5448	54.48%
Estrogen receptor binding	+	0.7472	74.72%
Androgen receptor binding	+	0.6399	63.99%
Thyroid receptor binding	-	0.6162	61.62%
Glucocorticoid receptor binding	+	0.6495	64.95%
Aromatase binding	+	0.6374	63.74%
PPAR gamma	+	0.5441	54.41%
Honey bee toxicity	-	0.7283	72.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5458	54.58%
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	98.59%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	97.59%	98.03%
CHEMBL230	P35354	Cyclooxygenase-2	96.93%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.22%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.17%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	96.07%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	95.92%	92.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.44%	97.29%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	94.43%	82.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.28%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.23%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.23%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.75%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.30%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.27%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.73%	91.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.70%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	89.28%	91.19%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	88.29%	92.32%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.90%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.70%	92.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.37%	89.05%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.65%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	84.58%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.56%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.41%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.01%	96.21%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.94%	95.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.92%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.42%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.25%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.81%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.64%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.97%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.71%	95.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.40%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.37%	96.00%

Plants that contains it

• Solanum neocardenasii

Cross-Links

• PubChem: 14017110
• LOTUS: LTS0028459
• wikiData: Q104946534