[2-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] 2-methylbut-2-enoate

Details

• Internal ID: 9e758477-a745-40e6-9406-def4b7c21e3c
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols
• IUPAC Name: [2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] 2-methylbut-2-enoate
• InChI: InChI=1S/C19H32O13/c1-3-9(2)16(26)28-5-10(4-20)31-17-14(24)13(23)12(22)11(32-17)6-29-18-15(25)19(27,7-21)8-30-18/h3,10-15,17-18,20-25,27H,4-8H2,1-2H3
• InChI Key: WBTQSBMQHMNGOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₁₃
• Molecular Weight: 468.40 g/mol
• Exact Mass: 468.18429107 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -3.86
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7250	72.50%
Caco-2	-	0.8657	86.57%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8082	80.82%
OATP2B1 inhibitior	-	0.7201	72.01%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6046	60.46%
P-glycoprotein inhibitior	-	0.7258	72.58%
P-glycoprotein substrate	-	0.7127	71.27%
CYP3A4 substrate	+	0.6552	65.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8885	88.85%
CYP3A4 inhibition	-	0.9736	97.36%
CYP2C9 inhibition	-	0.9087	90.87%
CYP2C19 inhibition	-	0.8963	89.63%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9087	90.87%
CYP2C8 inhibition	-	0.7462	74.62%
CYP inhibitory promiscuity	-	0.9144	91.44%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6865	68.65%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9607	96.07%
Skin irritation	-	0.7753	77.53%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3953	39.53%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8469	84.69%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5192	51.92%
Acute Oral Toxicity (c)	III	0.5147	51.47%
Estrogen receptor binding	+	0.6942	69.42%
Androgen receptor binding	-	0.6206	62.06%
Thyroid receptor binding	+	0.5408	54.08%
Glucocorticoid receptor binding	-	0.4779	47.79%
Aromatase binding	+	0.7103	71.03%
PPAR gamma	-	0.5097	50.97%
Honey bee toxicity	-	0.7500	75.00%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.5127	51.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.13%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.70%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.88%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.77%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.63%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.42%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.36%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.82%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.25%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.13%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.11%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.15%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.07%	86.92%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.47%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.28%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.84%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.45%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.37%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.07%	96.90%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.57%	92.32%
CHEMBL2581	P07339	Cathepsin D	81.49%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	81.46%	92.50%

Plants that contains it

• Helichrysum arenarium

Cross-Links

• PubChem: 74950380
• LOTUS: LTS0011158
• wikiData: Q105301040