(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2S)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: fea222b6-5855-440c-8142-79faa10513c7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2S)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C19H20O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h2-3,14-24H,12-13H2,1H3/b3-2+/t14-,15+,16+,17-,18+,19+/m0/s1
• InChI Key: NDGAURXEUHTKRL-MDLWDZJISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -2.25
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9389	93.89%
Caco-2	-	0.8875	88.75%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7428	74.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8408	84.08%
P-glycoprotein inhibitior	-	0.7555	75.55%
P-glycoprotein substrate	-	0.8643	86.43%
CYP3A4 substrate	+	0.5576	55.76%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.9316	93.16%
CYP2C9 inhibition	-	0.9475	94.75%
CYP2C19 inhibition	-	0.8899	88.99%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.9297	92.97%
CYP2C8 inhibition	-	0.7937	79.37%
CYP inhibitory promiscuity	-	0.8479	84.79%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6568	65.68%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9746	97.46%
Skin irritation	-	0.8571	85.71%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3866	38.66%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.7072	70.72%
skin sensitisation	-	0.9046	90.46%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6157	61.57%
Acute Oral Toxicity (c)	IV	0.4872	48.72%
Estrogen receptor binding	+	0.5360	53.60%
Androgen receptor binding	+	0.5391	53.91%
Thyroid receptor binding	+	0.7219	72.19%
Glucocorticoid receptor binding	+	0.5414	54.14%
Aromatase binding	+	0.6961	69.61%
PPAR gamma	+	0.6690	66.90%
Honey bee toxicity	-	0.7016	70.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.7655	76.55%

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	95.06%	96.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.03%	97.47%
CHEMBL2581	P07339	Cathepsin D	85.98%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.17%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.85%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	84.76%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.72%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.39%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.52%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.16%	86.92%

Plants that contains it

• Bidens campylotheca

Cross-Links

• PubChem: 163044584
• LOTUS: LTS0160939
• wikiData: Q105177527