[(2R,3S,4R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: ec7a5da7-05cb-4713-9b86-4958e26a3b8e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3S,4R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C29H42O19/c1-41-14-5-12(6-15(42-2)21(14)35)3-4-19(34)43-10-18-26(46-28-25(39)24(38)22(36)16(8-30)45-28)13(33)7-20(44-18)48-29(11-32)27(40)23(37)17(9-31)47-29/h3-6,13,16-18,20,22-28,30-33,35-40H,7-11H2,1-2H3/b4-3+/t13-,16-,17-,18-,20+,22-,23-,24+,25-,26+,27+,28+,29+/m1/s1
• InChI Key: ZRWSOGKUAIUWGQ-YZJLBNPNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₁₉
• Molecular Weight: 694.60 g/mol
• Exact Mass: 694.23202911 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -4.56
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6856	68.56%
Caco-2	-	0.8968	89.68%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7006	70.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8154	81.54%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7508	75.08%
P-glycoprotein inhibitior	-	0.4302	43.02%
P-glycoprotein substrate	+	0.5266	52.66%
CYP3A4 substrate	+	0.6823	68.23%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.7917	79.17%
CYP2C9 inhibition	-	0.9051	90.51%
CYP2C19 inhibition	-	0.8586	85.86%
CYP2D6 inhibition	-	0.8882	88.82%
CYP1A2 inhibition	-	0.8985	89.85%
CYP2C8 inhibition	+	0.6522	65.22%
CYP inhibitory promiscuity	-	0.7694	76.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6686	66.86%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9231	92.31%
Skin irritation	-	0.8237	82.37%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7335	73.35%
Micronuclear	-	0.6026	60.26%
Hepatotoxicity	-	0.8091	80.91%
skin sensitisation	-	0.8018	80.18%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9157	91.57%
Acute Oral Toxicity (c)	III	0.6916	69.16%
Estrogen receptor binding	+	0.8123	81.23%
Androgen receptor binding	+	0.5800	58.00%
Thyroid receptor binding	+	0.5286	52.86%
Glucocorticoid receptor binding	-	0.4653	46.53%
Aromatase binding	+	0.5868	58.68%
PPAR gamma	+	0.6941	69.41%
Honey bee toxicity	-	0.6829	68.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7656	76.56%

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	99.31%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.84%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.64%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.10%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.86%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.14%	86.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.02%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	87.59%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.37%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	87.06%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.12%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.89%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.01%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	83.94%	95.93%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.93%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.54%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.25%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.05%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.82%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.05%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.79%	95.50%

Plants that contains it

• Polygala arillata

Cross-Links

• PubChem: 6325726
• NPASS: NPC199306