(2S,3R,4S,5S,6R)-2-[(3S,6R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 71a3c99c-9ad3-4f16-981e-d73bdf0dc0dc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(3S,6R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C16H28O7/c1-5-16(4,7-6-10(18)9(2)3)23-15-14(21)13(20)12(19)11(8-17)22-15/h5,10-15,17-21H,1-2,6-8H2,3-4H3/t10-,11-,12-,13+,14-,15+,16-/m1/s1
• InChI Key: NORXITCSTQQGRY-YXIOUMEFSA-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): -0.54
• 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	-	0.6114	61.14%
Caco-2	-	0.8111	81.11%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7289	72.89%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6819	68.19%
BSEP inhibitior	-	0.9466	94.66%
P-glycoprotein inhibitior	-	0.8885	88.85%
P-glycoprotein substrate	-	0.8824	88.24%
CYP3A4 substrate	+	0.5727	57.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8353	83.53%
CYP3A4 inhibition	-	0.8091	80.91%
CYP2C9 inhibition	-	0.8216	82.16%
CYP2C19 inhibition	-	0.8324	83.24%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.8431	84.31%
CYP2C8 inhibition	-	0.8340	83.40%
CYP inhibitory promiscuity	-	0.9259	92.59%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7203	72.03%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9869	98.69%
Skin irritation	-	0.6898	68.98%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4709	47.09%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6542	65.42%
skin sensitisation	-	0.8021	80.21%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5791	57.91%
Acute Oral Toxicity (c)	III	0.6470	64.70%
Estrogen receptor binding	-	0.5855	58.55%
Androgen receptor binding	-	0.6482	64.82%
Thyroid receptor binding	+	0.6470	64.70%
Glucocorticoid receptor binding	+	0.6023	60.23%
Aromatase binding	+	0.6414	64.14%
PPAR gamma	+	0.6431	64.31%
Honey bee toxicity	-	0.6469	64.69%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.6849	68.49%

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	96.14%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.06%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.47%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.59%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.76%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.13%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.86%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.05%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.05%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.70%	85.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.44%	82.50%
CHEMBL3589	P55263	Adenosine kinase	80.89%	98.05%

Plants that contains it

• Cunila spicata

Cross-Links

• PubChem: 162929774
• LOTUS: LTS0054843
• wikiData: Q105182740