2-[(6-Deca-4,6-diynoxy-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 9c7e3d96-8348-4a3d-9c23-a423362e2a7d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[(6-deca-4,6-diynoxy-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CCCC#CC#CCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O
• SMILES (Isomeric): CCCC#CC#CCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O
• InChI: InChI=1S/C22H34O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h13-28H,3-4,9-12H2,1-2H3
• InChI Key: DHBXLELJLORFNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₁₀
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.21519728 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -1.76
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9112	91.12%
Caco-2	-	0.8173	81.73%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7892	78.92%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8983	89.83%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8729	87.29%
P-glycoprotein inhibitior	-	0.6534	65.34%
P-glycoprotein substrate	-	0.7491	74.91%
CYP3A4 substrate	+	0.5801	58.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8281	82.81%
CYP3A4 inhibition	-	0.8373	83.73%
CYP2C9 inhibition	-	0.8346	83.46%
CYP2C19 inhibition	-	0.8375	83.75%
CYP2D6 inhibition	-	0.9310	93.10%
CYP1A2 inhibition	-	0.8631	86.31%
CYP2C8 inhibition	-	0.6865	68.65%
CYP inhibitory promiscuity	-	0.7987	79.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6253	62.53%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9252	92.52%
Skin irritation	-	0.8454	84.54%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7111	71.11%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.9139	91.39%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7414	74.14%
Acute Oral Toxicity (c)	III	0.6448	64.48%
Estrogen receptor binding	+	0.5464	54.64%
Androgen receptor binding	-	0.7186	71.86%
Thyroid receptor binding	+	0.5521	55.21%
Glucocorticoid receptor binding	-	0.5550	55.50%
Aromatase binding	+	0.7328	73.28%
PPAR gamma	+	0.5460	54.60%
Honey bee toxicity	-	0.8678	86.78%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6932	69.32%
Fish aquatic toxicity	-	0.5108	51.08%

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	96.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.99%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.26%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.38%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.53%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.98%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.95%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	83.90%	94.73%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.32%	80.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.48%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.22%	90.17%

Plants that contains it

• Saussurea cordifolia

Cross-Links

• PubChem: 75214696
• LOTUS: LTS0002702
• wikiData: Q104979794