2-[(3S)-3-ethenyl-2,5-dimethylhex-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 30eada81-a0d4-443b-b6e1-a3deeecacfc8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[(3S)-3-ethenyl-2,5-dimethylhex-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C16H28O6/c1-6-10(7-9(2)3)16(4,5)22-15-14(20)13(19)12(18)11(8-17)21-15/h6-7,10-15,17-20H,1,8H2,2-5H3/t10-,11?,12?,13?,14?,15?/m0/s1
• InChI Key: PYRIQCKRAKOMEB-GFSREQAASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₆
• Molecular Weight: 316.39 g/mol
• Exact Mass: 316.18858861 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7194	71.94%
Caco-2	-	0.7746	77.46%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8009	80.09%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8721	87.21%
P-glycoprotein inhibitior	-	0.7924	79.24%
P-glycoprotein substrate	-	0.9428	94.28%
CYP3A4 substrate	+	0.5301	53.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8523	85.23%
CYP3A4 inhibition	-	0.8722	87.22%
CYP2C9 inhibition	-	0.8134	81.34%
CYP2C19 inhibition	-	0.7883	78.83%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.8614	86.14%
CYP2C8 inhibition	-	0.8140	81.40%
CYP inhibitory promiscuity	-	0.8363	83.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6763	67.63%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9684	96.84%
Skin irritation	-	0.8040	80.40%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3809	38.09%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	-	0.7551	75.51%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6688	66.88%
Acute Oral Toxicity (c)	III	0.5866	58.66%
Estrogen receptor binding	-	0.5287	52.87%
Androgen receptor binding	-	0.5070	50.70%
Thyroid receptor binding	+	0.6530	65.30%
Glucocorticoid receptor binding	+	0.5699	56.99%
Aromatase binding	+	0.5656	56.56%
PPAR gamma	-	0.5227	52.27%
Honey bee toxicity	-	0.5701	57.01%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.3628	36.28%

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	95.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.78%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.64%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.27%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.81%	97.29%
CHEMBL3589	P55263	Adenosine kinase	80.76%	98.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.51%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.28%	82.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163086164
• LOTUS: LTS0252532
• wikiData: Q105216741