[2,6-Dimethoxy-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]phenyl] acetate

Details

• Internal ID: 2b08f465-a574-4072-8c4f-4389b03a7b2b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [2,6-dimethoxy-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]phenyl] acetate
• InChI: InChI=1S/C19H26O10/c1-10(21)28-18-12(25-2)7-11(8-13(18)26-3)5-4-6-27-19-17(24)16(23)15(22)14(9-20)29-19/h4-5,7-8,14-17,19-20,22-24H,6,9H2,1-3H3
• InChI Key: CLLOLPKKCBFKKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₁₀
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.15259702 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.54
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6575	65.75%
Caco-2	-	0.7785	77.85%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6130	61.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4591	45.91%
P-glycoprotein inhibitior	-	0.6345	63.45%
P-glycoprotein substrate	-	0.8883	88.83%
CYP3A4 substrate	+	0.5464	54.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.8377	83.77%
CYP2C9 inhibition	-	0.8884	88.84%
CYP2C19 inhibition	-	0.8747	87.47%
CYP2D6 inhibition	-	0.8957	89.57%
CYP1A2 inhibition	-	0.8713	87.13%
CYP2C8 inhibition	-	0.6183	61.83%
CYP inhibitory promiscuity	-	0.6486	64.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7194	71.94%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9418	94.18%
Skin irritation	-	0.8497	84.97%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3877	38.77%
Micronuclear	-	0.5567	55.67%
Hepatotoxicity	-	0.7790	77.90%
skin sensitisation	-	0.8532	85.32%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6399	63.99%
Acute Oral Toxicity (c)	III	0.7464	74.64%
Estrogen receptor binding	+	0.6350	63.50%
Androgen receptor binding	-	0.5754	57.54%
Thyroid receptor binding	+	0.5539	55.39%
Glucocorticoid receptor binding	-	0.5197	51.97%
Aromatase binding	-	0.5172	51.72%
PPAR gamma	-	0.5684	56.84%
Honey bee toxicity	-	0.7132	71.32%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7092	70.92%

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	97.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.04%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.84%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.69%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.15%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.95%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.66%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.77%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.87%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.70%	86.92%
CHEMBL2581	P07339	Cathepsin D	81.03%	98.95%

Plants that contains it

• Viscum album

Cross-Links

• PubChem: 75221035
• LOTUS: LTS0036691
• wikiData: Q104888428