2-(3,8-Dihydroxydec-9-en-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 4652e587-2b82-4648-bbbb-b6ceb4fdd071
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(3,8-dihydroxydec-9-en-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C=CC(C#CC#CC(CCOC1C(C(C(C(O1)CO)O)O)O)O)O
• SMILES (Isomeric): C=CC(C#CC#CC(CCOC1C(C(C(C(O1)CO)O)O)O)O)O
• InChI: InChI=1S/C16H22O8/c1-2-10(18)5-3-4-6-11(19)7-8-23-16-15(22)14(21)13(20)12(9-17)24-16/h2,10-22H,1,7-9H2
• InChI Key: MWOLLPDIFAGNPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₈
• Molecular Weight: 342.34 g/mol
• Exact Mass: 342.13146766 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -2.89
• 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	-	0.9284	92.84%
Caco-2	-	0.8648	86.48%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7238	72.38%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9321	93.21%
P-glycoprotein inhibitior	-	0.8413	84.13%
P-glycoprotein substrate	-	0.9163	91.63%
CYP3A4 substrate	+	0.5375	53.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8254	82.54%
CYP3A4 inhibition	-	0.7900	79.00%
CYP2C9 inhibition	-	0.9110	91.10%
CYP2C19 inhibition	-	0.8563	85.63%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	-	0.9219	92.19%
CYP2C8 inhibition	-	0.7859	78.59%
CYP inhibitory promiscuity	-	0.9414	94.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7079	70.79%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.9720	97.20%
Skin irritation	-	0.8087	80.87%
Skin corrosion	-	0.9277	92.77%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8646	86.46%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7667	76.67%
skin sensitisation	-	0.8363	83.63%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4876	48.76%
Acute Oral Toxicity (c)	III	0.4972	49.72%
Estrogen receptor binding	-	0.5323	53.23%
Androgen receptor binding	-	0.5664	56.64%
Thyroid receptor binding	+	0.7209	72.09%
Glucocorticoid receptor binding	+	0.6134	61.34%
Aromatase binding	+	0.6237	62.37%
PPAR gamma	+	0.6396	63.96%
Honey bee toxicity	-	0.6183	61.83%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8168	81.68%
Fish aquatic toxicity	-	0.7924	79.24%

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	95.90%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.79%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.54%	99.17%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	88.79%	97.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.63%	96.09%
CHEMBL3589	P55263	Adenosine kinase	85.79%	98.05%
CHEMBL3401	O75469	Pregnane X receptor	84.77%	94.73%
CHEMBL2581	P07339	Cathepsin D	84.23%	98.95%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.60%	89.67%
CHEMBL1977	P11473	Vitamin D receptor	81.22%	99.43%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.69%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.23%	96.00%

Plants that contains it

• Artemisia monosperma

Cross-Links

• PubChem: 85432326
• LOTUS: LTS0046517
• wikiData: Q105173693