2-Dec-2-en-4,6-diynoxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: e0f0d54f-9429-4023-9ae5-0140faf45e00
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-dec-2-en-4,6-diynoxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCCC#CC#CC=CCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CCCC#CC#CC=CCOC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C16H22O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h8-9,12-20H,2-3,10-11H2,1H3
• InChI Key: KFFUYVAWZAAITH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₆
• Molecular Weight: 310.34 g/mol
• Exact Mass: 310.14163842 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.83
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8616	86.16%
Caco-2	-	0.7583	75.83%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7347	73.47%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8541	85.41%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9529	95.29%
P-glycoprotein inhibitior	-	0.8304	83.04%
P-glycoprotein substrate	-	0.8700	87.00%
CYP3A4 substrate	+	0.5638	56.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8399	83.99%
CYP3A4 inhibition	-	0.8297	82.97%
CYP2C9 inhibition	-	0.8829	88.29%
CYP2C19 inhibition	-	0.7596	75.96%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.8549	85.49%
CYP2C8 inhibition	-	0.7632	76.32%
CYP inhibitory promiscuity	-	0.8041	80.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6629	66.29%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9806	98.06%
Skin irritation	-	0.8069	80.69%
Skin corrosion	-	0.9431	94.31%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7963	79.63%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7964	79.64%
skin sensitisation	-	0.8777	87.77%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4748	47.48%
Acute Oral Toxicity (c)	III	0.5674	56.74%
Estrogen receptor binding	-	0.6337	63.37%
Androgen receptor binding	-	0.5745	57.45%
Thyroid receptor binding	+	0.5746	57.46%
Glucocorticoid receptor binding	+	0.5960	59.60%
Aromatase binding	-	0.6451	64.51%
PPAR gamma	-	0.5431	54.31%
Honey bee toxicity	-	0.7841	78.41%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8548	85.48%
Fish aquatic toxicity	-	0.6100	61.00%

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	95.16%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.29%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.92%	99.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.91%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.99%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.90%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	84.61%	95.93%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.25%	83.57%
CHEMBL2581	P07339	Cathepsin D	83.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.60%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.25%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.74%	95.58%

Plants that contains it

• Aster auriculatus

Cross-Links

• PubChem: 162880264
• LOTUS: LTS0137225
• wikiData: Q105140356