[3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

Details

• Internal ID: b90fdc8e-7072-4856-958a-352a6f4230b3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• InChI: InChI=1S/C19H32O10S/c1-10-7-12(20)8-19(3,4)13(10)6-5-11(2)28-18-17(23)16(22)15(21)14(29-18)9-27-30(24,25)26/h7,11,13-18,21-23H,5-6,8-9H2,1-4H3,(H,24,25,26)/t11-,13+,14?,15?,16?,17?,18?/m1/s1
• InChI Key: WQOMFYCARPXUAF-JCCDCTOFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₁₀S
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.17161839 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.36
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7606	76.06%
Caco-2	-	0.8379	83.79%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6753	67.53%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9162	91.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	-	0.6410	64.10%
P-glycoprotein inhibitior	-	0.6625	66.25%
P-glycoprotein substrate	-	0.5968	59.68%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8774	87.74%
CYP3A4 inhibition	-	0.9110	91.10%
CYP2C9 inhibition	-	0.7393	73.93%
CYP2C19 inhibition	-	0.7064	70.64%
CYP2D6 inhibition	-	0.8686	86.86%
CYP1A2 inhibition	-	0.7417	74.17%
CYP2C8 inhibition	-	0.8152	81.52%
CYP inhibitory promiscuity	-	0.8764	87.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6238	62.38%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.9572	95.72%
Skin irritation	-	0.7634	76.34%
Skin corrosion	-	0.8957	89.57%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4178	41.78%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6665	66.65%
skin sensitisation	-	0.8205	82.05%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6866	68.66%
Acute Oral Toxicity (c)	III	0.6085	60.85%
Estrogen receptor binding	+	0.5372	53.72%
Androgen receptor binding	-	0.6282	62.82%
Thyroid receptor binding	+	0.6111	61.11%
Glucocorticoid receptor binding	+	0.5517	55.17%
Aromatase binding	-	0.5615	56.15%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8098	80.98%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9957	99.57%

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	96.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.48%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.46%	94.73%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.20%	85.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.96%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	90.41%	94.45%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.32%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.79%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.34%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.85%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.53%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.69%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.19%	99.23%
CHEMBL1871	P10275	Androgen Receptor	82.84%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.36%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.96%	96.38%
CHEMBL5255	O00206	Toll-like receptor 4	81.43%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.18%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.11%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.41%	90.71%

Plants that contains it

• Ruellia patula

Cross-Links

• PubChem: 162869113
• LOTUS: LTS0044622
• wikiData: Q105310885