2-(2,6-Dimethylhepta-1,5-dienoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: 2197b067-74c8-41c2-9528-f167eda7c383
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(2,6-dimethylhepta-1,5-dienoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(=COC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C)C
• SMILES (Isomeric): CC(=CCCC(=COC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C)C
• InChI: InChI=1S/C20H34O10/c1-10(2)5-4-6-11(3)7-27-20-18(26)16(24)15(23)13(30-20)9-29-19-17(25)14(22)12(21)8-28-19/h5,7,12-26H,4,6,8-9H2,1-3H3
• InChI Key: LZTNUPBSLSTZLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₁₀
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21519728 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.08
• 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	-	0.6025	60.25%
Caco-2	-	0.8070	80.70%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8083	80.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.8703	87.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5670	56.70%
P-glycoprotein inhibitior	-	0.8086	80.86%
P-glycoprotein substrate	-	0.8356	83.56%
CYP3A4 substrate	+	0.5776	57.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8312	83.12%
CYP3A4 inhibition	-	0.9270	92.70%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.8488	84.88%
CYP2D6 inhibition	-	0.9106	91.06%
CYP1A2 inhibition	-	0.8805	88.05%
CYP2C8 inhibition	-	0.8100	81.00%
CYP inhibitory promiscuity	-	0.9437	94.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6991	69.91%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9735	97.35%
Skin irritation	-	0.7514	75.14%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6460	64.60%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8091	80.91%
skin sensitisation	-	0.8569	85.69%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7544	75.44%
Acute Oral Toxicity (c)	III	0.6874	68.74%
Estrogen receptor binding	-	0.5076	50.76%
Androgen receptor binding	-	0.7011	70.11%
Thyroid receptor binding	+	0.5575	55.75%
Glucocorticoid receptor binding	-	0.5459	54.59%
Aromatase binding	+	0.6945	69.45%
PPAR gamma	+	0.6701	67.01%
Honey bee toxicity	-	0.6937	69.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8657	86.57%

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	97.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.99%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.67%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	86.61%	95.93%
CHEMBL5957	P21589	5'-nucleotidase	84.79%	97.78%
CHEMBL2581	P07339	Cathepsin D	83.62%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.27%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	82.19%	83.82%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.61%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.34%	99.17%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.49%	80.33%

Plants that contains it

• Gardenia jasminoides

Cross-Links

• PubChem: 162925121
• LOTUS: LTS0258435
• wikiData: Q105160118