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

Details

• Internal ID: 1ab486a4-aebe-432c-9e1e-4811a27ca966
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-4-hydroxy-2-[(2S,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C28H40O18/c1-40-15-6-12(2-4-13(15)33)3-5-19(35)43-26-22(37)17(9-30)45-28(26,11-32)46-20-7-14(34)25(18(10-31)41-20)44-27-24(39)23(38)21(36)16(8-29)42-27/h2-6,14,16-18,20-27,29-34,36-39H,7-11H2,1H3/b5-3+/t14-,16-,17-,18-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m1/s1
• InChI Key: OQTJNHGLZCWZCL-OEYWCBMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₁₈
• Molecular Weight: 664.60 g/mol
• Exact Mass: 664.22146442 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -4.56
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6826	68.26%
Caco-2	-	0.9031	90.31%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7060	70.60%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.8641	86.41%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6469	64.69%
P-glycoprotein inhibitior	-	0.4724	47.24%
P-glycoprotein substrate	+	0.5178	51.78%
CYP3A4 substrate	+	0.6776	67.76%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.8354	83.54%
CYP2C9 inhibition	-	0.8908	89.08%
CYP2C19 inhibition	-	0.8399	83.99%
CYP2D6 inhibition	-	0.8834	88.34%
CYP1A2 inhibition	-	0.8989	89.89%
CYP2C8 inhibition	+	0.7157	71.57%
CYP inhibitory promiscuity	-	0.7740	77.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6296	62.96%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9251	92.51%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7334	73.34%
Micronuclear	-	0.6226	62.26%
Hepatotoxicity	-	0.7716	77.16%
skin sensitisation	-	0.8078	80.78%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.9291	92.91%
Acute Oral Toxicity (c)	III	0.7161	71.61%
Estrogen receptor binding	+	0.7868	78.68%
Androgen receptor binding	+	0.5756	57.56%
Thyroid receptor binding	-	0.5428	54.28%
Glucocorticoid receptor binding	+	0.5564	55.64%
Aromatase binding	+	0.6006	60.06%
PPAR gamma	+	0.6494	64.94%
Honey bee toxicity	-	0.7034	70.34%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7235	72.35%

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	99.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.37%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.13%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.31%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.94%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.08%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.19%	94.45%
CHEMBL4208	P20618	Proteasome component C5	90.02%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.15%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.88%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.71%	99.17%
CHEMBL3194	P02766	Transthyretin	86.70%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.08%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	84.10%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.27%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.76%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.10%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.07%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.87%	95.83%
CHEMBL5028	O14672	ADAM10	81.28%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.17%	97.36%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.89%	91.03%

Plants that contains it

• Polygala arillata

Cross-Links

• PubChem: 6325728
• NPASS: NPC17185