(3,4,5-Trihydroxy-6-methyloxan-2-yl) 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate

Details

• Internal ID: be775a4b-32b3-455a-87f0-b64797ebb623
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (3,4,5-trihydroxy-6-methyloxan-2-yl) 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
• InChI: InChI=1S/C35H52O16/c1-14(2)7-9-18-11-20(32(45)51-34-29(44)26(41)23(38)17(6)47-34)12-19(10-8-15(3)4)30(18)49-35-31(27(42)24(39)21(13-36)48-35)50-33-28(43)25(40)22(37)16(5)46-33/h7-8,11-12,16-17,21-29,31,33-44H,9-10,13H2,1-6H3
• InChI Key: OYZJWZXCZPRZOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₆
• Molecular Weight: 728.80 g/mol
• Exact Mass: 728.32553557 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -1.28
• H-Bond Acceptor: 16
• H-Bond Donor: 9
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7151	71.51%
Caco-2	-	0.8873	88.73%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7960	79.60%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8417	84.17%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8839	88.39%
P-glycoprotein inhibitior	+	0.6124	61.24%
P-glycoprotein substrate	-	0.7535	75.35%
CYP3A4 substrate	+	0.6076	60.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.9050	90.50%
CYP2C9 inhibition	-	0.7164	71.64%
CYP2C19 inhibition	-	0.6542	65.42%
CYP2D6 inhibition	-	0.8080	80.80%
CYP1A2 inhibition	-	0.6462	64.62%
CYP2C8 inhibition	+	0.4452	44.52%
CYP inhibitory promiscuity	-	0.6373	63.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7839	78.39%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.8099	80.99%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7243	72.43%
Micronuclear	-	0.6426	64.26%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8011	80.11%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.9038	90.38%
Acute Oral Toxicity (c)	III	0.6493	64.93%
Estrogen receptor binding	+	0.7296	72.96%
Androgen receptor binding	+	0.5416	54.16%
Thyroid receptor binding	-	0.5240	52.40%
Glucocorticoid receptor binding	+	0.5627	56.27%
Aromatase binding	-	0.4862	48.62%
PPAR gamma	+	0.7001	70.01%
Honey bee toxicity	-	0.7570	75.70%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9722	97.22%

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	98.26%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.00%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	94.47%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.79%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.44%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.98%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.11%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.93%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.89%	91.24%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.18%	97.36%

Plants that contains it

• Liparis condylobulbon

Cross-Links

• PubChem: 163042478
• LOTUS: LTS0108108
• wikiData: Q105203630