(2R,3R,4S,5S,6R)-2-[(2R,3E,11E)-1,13-dihydroxytrideca-3,11-dien-5,7,9-triyn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 17e32035-c348-4b83-a167-168f5dc6fe3b
• 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,3E,11E)-1,13-dihydroxytrideca-3,11-dien-5,7,9-triyn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C19H22O8/c20-11-9-7-5-3-1-2-4-6-8-10-14(12-21)26-19-18(25)17(24)16(23)15(13-22)27-19/h7-10,14-25H,11-13H2/b9-7+,10-8+/t14-,15-,16-,17+,18-,19-/m1/s1
• InChI Key: OMZZZQVIHAHEOK-POBANCCBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₈
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.13146766 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.72
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9403	94.03%
Caco-2	-	0.9075	90.75%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7065	70.65%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8608	86.08%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9229	92.29%
P-glycoprotein inhibitior	-	0.7036	70.36%
P-glycoprotein substrate	-	0.9068	90.68%
CYP3A4 substrate	+	0.5676	56.76%
CYP2C9 substrate	-	0.6040	60.40%
CYP2D6 substrate	-	0.8391	83.91%
CYP3A4 inhibition	-	0.9285	92.85%
CYP2C9 inhibition	-	0.9417	94.17%
CYP2C19 inhibition	-	0.8491	84.91%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.9371	93.71%
CYP2C8 inhibition	-	0.7191	71.91%
CYP inhibitory promiscuity	-	0.8702	87.02%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6465	64.65%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9702	97.02%
Skin irritation	-	0.8556	85.56%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6668	66.68%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8144	81.44%
skin sensitisation	-	0.8891	88.91%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5783	57.83%
Acute Oral Toxicity (c)	IV	0.5236	52.36%
Estrogen receptor binding	+	0.6327	63.27%
Androgen receptor binding	-	0.5148	51.48%
Thyroid receptor binding	+	0.5756	57.56%
Glucocorticoid receptor binding	+	0.5865	58.65%
Aromatase binding	+	0.5651	56.51%
PPAR gamma	+	0.6240	62.40%
Honey bee toxicity	-	0.5393	53.93%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.7739	77.39%

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	93.67%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.67%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.56%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.31%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.12%	99.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.77%	92.32%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.27%	91.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.04%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.98%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.66%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.23%	97.47%

Plants that contains it

• Bidens campylotheca

Cross-Links

• PubChem: 162930065
• LOTUS: LTS0132627
• wikiData: Q105194554