(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(5S,6R)-5-hydroxytrideca-1,3,11-trien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: daef6da6-7993-499b-971f-8318a2395116
• 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-[(5S,6R)-5-hydroxytrideca-1,3,11-trien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C19H24O7/c1-3-5-7-8-9-11-14(13(21)10-6-4-2)25-19-18(24)17(23)16(22)15(12-20)26-19/h3-6,10,13-24H,2,12H2,1H3/t13-,14+,15+,16+,17-,18+,19+/m0/s1
• InChI Key: FQHXNHVIGAESNB-HTPGJIGFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15220310 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -1.14
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9127	91.27%
Caco-2	-	0.8346	83.46%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8386	83.86%
OATP1B3 inhibitior	+	0.9668	96.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8731	87.31%
P-glycoprotein inhibitior	-	0.7786	77.86%
P-glycoprotein substrate	-	0.7864	78.64%
CYP3A4 substrate	+	0.6184	61.84%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.7398	73.98%
CYP2C9 inhibition	-	0.9343	93.43%
CYP2C19 inhibition	-	0.8859	88.59%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	-	0.9301	93.01%
CYP2C8 inhibition	-	0.6671	66.71%
CYP inhibitory promiscuity	-	0.8581	85.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7185	71.85%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9653	96.53%
Skin irritation	-	0.8439	84.39%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.5637	56.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6560	65.60%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.7697	76.97%
skin sensitisation	-	0.8629	86.29%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5154	51.54%
Acute Oral Toxicity (c)	III	0.5003	50.03%
Estrogen receptor binding	+	0.6222	62.22%
Androgen receptor binding	-	0.6014	60.14%
Thyroid receptor binding	+	0.6901	69.01%
Glucocorticoid receptor binding	+	0.5735	57.35%
Aromatase binding	+	0.5739	57.39%
PPAR gamma	+	0.6043	60.43%
Honey bee toxicity	-	0.4817	48.17%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.5460	54.60%

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	93.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.16%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	89.65%	95.93%
CHEMBL2581	P07339	Cathepsin D	88.21%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.37%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.03%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.83%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.43%	86.92%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	82.76%	97.34%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.31%	92.86%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.80%	97.47%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.76%	95.83%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.27%	96.61%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 162867774
• LOTUS: LTS0261662
• wikiData: Q104999654