I(2)-D-Glucopyranose, 1-[(2E)-2,6-dimethyl-2,5-heptadienoate]

Details

• Internal ID: d08a434e-8ca5-4d43-af94-a412989235de
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate
• InChI: InChI=1S/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+/t10-,11-,12+,13-,15+/m1/s1
• InChI Key: BHPXBBXWEPCSOK-OIZISVETSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₇
• Molecular Weight: 316.35 g/mol
• Exact Mass: 316.15220310 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -0.37
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• beta-D-Glucopyranose, 1-[(2E)-2,6-dimethyl-2,5-heptadienoate]
• 261949-43-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4880	48.80%
Caco-2	-	0.7655	76.55%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8531	85.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8829	88.29%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7747	77.47%
P-glycoprotein inhibitior	-	0.9144	91.44%
P-glycoprotein substrate	-	0.9837	98.37%
CYP3A4 substrate	-	0.5213	52.13%
CYP2C9 substrate	-	0.8026	80.26%
CYP2D6 substrate	-	0.8702	87.02%
CYP3A4 inhibition	-	0.9559	95.59%
CYP2C9 inhibition	-	0.8637	86.37%
CYP2C19 inhibition	-	0.8578	85.78%
CYP2D6 inhibition	-	0.8778	87.78%
CYP1A2 inhibition	-	0.8484	84.84%
CYP2C8 inhibition	-	0.9342	93.42%
CYP inhibitory promiscuity	-	0.8598	85.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7589	75.89%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9703	97.03%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7248	72.48%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	-	0.6825	68.25%
skin sensitisation	-	0.8431	84.31%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6331	63.31%
Acute Oral Toxicity (c)	III	0.5561	55.61%
Estrogen receptor binding	-	0.6805	68.05%
Androgen receptor binding	-	0.7285	72.85%
Thyroid receptor binding	-	0.6078	60.78%
Glucocorticoid receptor binding	-	0.6154	61.54%
Aromatase binding	-	0.7047	70.47%
PPAR gamma	+	0.5617	56.17%
Honey bee toxicity	-	0.8125	81.25%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7955	79.55%
Fish aquatic toxicity	+	0.6892	68.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	93.56%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.54%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.79%	91.24%
CHEMBL2581	P07339	Cathepsin D	85.67%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.72%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.37%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.78%	96.00%

Plants that contains it

• Passiflora quadrangularis

Cross-Links

• PubChem: 101022925
• LOTUS: LTS0166399
• wikiData: Q104936159