(2R,3R,4S,5S,6R)-2-[(2R,4E,6E)-8-hydroxy-2,7-dimethylocta-4,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: acd50303-1502-48d0-beab-d92033399f1d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,4E,6E)-8-hydroxy-2,7-dimethylocta-4,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3/b4-3+,10-5+/t11-,12-,13-,14+,15-,16-/m1/s1
• InChI Key: BMZXRCYRAQEICG-UGEXXJHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₇
• Molecular Weight: 332.39 g/mol
• Exact Mass: 332.18350323 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.68
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8461	84.61%
Caco-2	-	0.7163	71.63%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7621	76.21%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8543	85.43%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9467	94.67%
P-glycoprotein inhibitior	-	0.8780	87.80%
P-glycoprotein substrate	-	0.8766	87.66%
CYP3A4 substrate	+	0.5620	56.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.9411	94.11%
CYP2C9 inhibition	-	0.9067	90.67%
CYP2C19 inhibition	-	0.8411	84.11%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	-	0.8951	89.51%
CYP2C8 inhibition	-	0.8826	88.26%
CYP inhibitory promiscuity	-	0.8493	84.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6937	69.37%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9838	98.38%
Skin irritation	-	0.8527	85.27%
Skin corrosion	-	0.9679	96.79%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6853	68.53%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.7273	72.73%
skin sensitisation	-	0.8737	87.37%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6168	61.68%
Acute Oral Toxicity (c)	III	0.5186	51.86%
Estrogen receptor binding	-	0.6719	67.19%
Androgen receptor binding	-	0.5714	57.14%
Thyroid receptor binding	+	0.6175	61.75%
Glucocorticoid receptor binding	-	0.4848	48.48%
Aromatase binding	-	0.5961	59.61%
PPAR gamma	-	0.5977	59.77%
Honey bee toxicity	-	0.7825	78.25%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.5347	53.47%

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	93.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.28%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.95%	97.21%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	85.19%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.76%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.40%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.85%	97.29%
CHEMBL1977	P11473	Vitamin D receptor	83.62%	99.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.99%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.36%	89.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.06%	92.29%

Plants that contains it

• Garcinia cowa
• Rumex dentatus

Cross-Links

• PubChem: 11099620
• NPASS: NPC280449