[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Details

• Internal ID: c193e630-1b4e-48e8-9bb7-d744cf66661d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• InChI: InChI=1S/C29H42O13/c1-13(2)5-7-15-9-17(27(38)42-29-25(37)23(35)21(33)19(12-31)40-29)10-16(8-6-14(3)4)26(15)41-28-24(36)22(34)20(32)18(11-30)39-28/h5-6,9-10,18-25,28-37H,7-8,11-12H2,1-4H3/t18-,19-,20-,21-,22+,23+,24-,25-,28+,29+/m1/s1
• InChI Key: HZZZWPZQVCKBTP-FCFRTPSISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₁₃
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.26254139 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -1.16
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6448	64.48%
Caco-2	-	0.8742	87.42%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8042	80.42%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8401	84.01%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7702	77.02%
P-glycoprotein inhibitior	-	0.4362	43.62%
P-glycoprotein substrate	-	0.9138	91.38%
CYP3A4 substrate	+	0.5355	53.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.7540	75.40%
CYP2C19 inhibition	-	0.7116	71.16%
CYP2D6 inhibition	-	0.8353	83.53%
CYP1A2 inhibition	-	0.7224	72.24%
CYP2C8 inhibition	-	0.6561	65.61%
CYP inhibitory promiscuity	-	0.6934	69.34%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7663	76.63%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9066	90.66%
Skin irritation	-	0.8249	82.49%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6768	67.68%
Micronuclear	-	0.6926	69.26%
Hepatotoxicity	-	0.5916	59.16%
skin sensitisation	-	0.8015	80.15%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7565	75.65%
Acute Oral Toxicity (c)	III	0.6509	65.09%
Estrogen receptor binding	+	0.7246	72.46%
Androgen receptor binding	+	0.5293	52.93%
Thyroid receptor binding	-	0.5457	54.57%
Glucocorticoid receptor binding	+	0.5760	57.60%
Aromatase binding	-	0.5056	50.56%
PPAR gamma	+	0.6643	66.43%
Honey bee toxicity	-	0.8494	84.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9654	96.54%

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	97.05%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.18%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.30%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.01%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.40%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.34%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.13%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.63%	100.00%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 15674322
• LOTUS: LTS0168059
• wikiData: Q105035979