[6-[2-Butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] hexadecanoate

Details

• Internal ID: 2375b196-f3ff-4dc9-830f-fcfcff6e6b91
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [6-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(C(C(OC2OCCCC)CO)O)O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(C(C(OC2OCCCC)CO)O)O)C
• InChI: InChI=1S/C32H60O11/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-24(34)42-29-22(3)40-31(28(38)27(29)37)43-30-26(36)25(35)23(21-33)41-32(30)39-20-7-5-2/h22-23,25-33,35-38H,4-21H2,1-3H3
• InChI Key: GSHHCUYNHSPHDT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₆₀O₁₁
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.41356273 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7340	73.40%
Caco-2	-	0.8486	84.86%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8286	82.86%
OATP2B1 inhibitior	-	0.5701	57.01%
OATP1B1 inhibitior	+	0.8362	83.62%
OATP1B3 inhibitior	+	0.8671	86.71%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7636	76.36%
P-glycoprotein inhibitior	-	0.4363	43.63%
P-glycoprotein substrate	-	0.7559	75.59%
CYP3A4 substrate	+	0.6151	61.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8885	88.85%
CYP3A4 inhibition	-	0.7939	79.39%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	-	0.8275	82.75%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.8950	89.50%
CYP2C8 inhibition	-	0.6786	67.86%
CYP inhibitory promiscuity	-	0.9339	93.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7266	72.66%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9077	90.77%
Skin irritation	-	0.8253	82.53%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4644	46.44%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.9330	93.30%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6640	66.40%
Acute Oral Toxicity (c)	III	0.6008	60.08%
Estrogen receptor binding	+	0.6475	64.75%
Androgen receptor binding	-	0.6095	60.95%
Thyroid receptor binding	-	0.6716	67.16%
Glucocorticoid receptor binding	-	0.6787	67.87%
Aromatase binding	+	0.5565	55.65%
PPAR gamma	-	0.4871	48.71%
Honey bee toxicity	-	0.8751	87.51%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5989	59.89%
Fish aquatic toxicity	+	0.8683	86.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.70%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.47%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	94.48%	92.50%
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.10%	97.36%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.08%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.27%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.21%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.98%	92.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.78%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.60%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.38%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.99%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	82.95%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.82%	94.33%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.82%	80.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.53%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.32%	100.00%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	81.63%	85.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.27%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.67%	89.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.45%	97.86%

Plants that contains it

• Geranium caespitosum

Cross-Links

• PubChem: 76468048
• LOTUS: LTS0142385
• wikiData: Q105017155