[2-[2-Butoxy-4-hydroxy-5-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-3-yl]oxy-3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-4-yl] butanoate

Details

• Internal ID: f53cb5a7-2ea9-42bf-892b-815ba7776822
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [2-[2-butoxy-4-hydroxy-5-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)oxan-3-yl]oxy-3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-4-yl] butanoate
• InChI: InChI=1S/C32H54O14/c1-10-12-14-39-32-27(22(34)25(45-30(38)18(7)8)20(42-32)15-40-28(36)16(3)4)46-31-23(35)26(43-21(33)13-11-2)24(19(9)41-31)44-29(37)17(5)6/h16-20,22-27,31-32,34-35H,10-15H2,1-9H3
• InChI Key: AKLKNUAHQVQZQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₄
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.35135639 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 14
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6298	62.98%
Caco-2	-	0.8237	82.37%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8622	86.22%
OATP2B1 inhibitior	-	0.8641	86.41%
OATP1B1 inhibitior	+	0.8354	83.54%
OATP1B3 inhibitior	+	0.8820	88.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6514	65.14%
P-glycoprotein inhibitior	+	0.7027	70.27%
P-glycoprotein substrate	-	0.5783	57.83%
CYP3A4 substrate	+	0.6489	64.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8917	89.17%
CYP3A4 inhibition	-	0.8907	89.07%
CYP2C9 inhibition	-	0.7776	77.76%
CYP2C19 inhibition	-	0.8346	83.46%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.8889	88.89%
CYP2C8 inhibition	-	0.5785	57.85%
CYP inhibitory promiscuity	-	0.9095	90.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6154	61.54%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9088	90.88%
Skin irritation	-	0.8134	81.34%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6588	65.88%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7781	77.81%
Acute Oral Toxicity (c)	III	0.7838	78.38%
Estrogen receptor binding	+	0.7123	71.23%
Androgen receptor binding	-	0.6080	60.80%
Thyroid receptor binding	-	0.6226	62.26%
Glucocorticoid receptor binding	+	0.7310	73.10%
Aromatase binding	+	0.6108	61.08%
PPAR gamma	+	0.5998	59.98%
Honey bee toxicity	-	0.8075	80.75%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5569	55.69%
Fish aquatic toxicity	+	0.8150	81.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.98%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.52%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.54%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.42%	85.94%
CHEMBL202	P00374	Dihydrofolate reductase	92.71%	89.92%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.57%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	91.03%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.87%	97.36%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.58%	96.47%
CHEMBL1951	P21397	Monoamine oxidase A	88.00%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.75%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.45%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.09%	92.62%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.59%	97.29%
CHEMBL1907	P15144	Aminopeptidase N	86.20%	93.31%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.02%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.39%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.60%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.45%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	83.29%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.31%	94.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.75%	82.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.29%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.16%	92.32%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.10%	83.00%

Plants that contains it

• Geranium caespitosum

Cross-Links

• PubChem: 76468049
• LOTUS: LTS0108807
• wikiData: Q104913710