[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)-3-methylphenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	91399d9c-97f7-4a4a-b201-2ecb6de3b00c
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)-3-methylphenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate
SMILES (Canonical)	CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)OOC(=O)C=CC4=CC=C(C=C4)O)O
SMILES (Isomeric)	CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OOC(=O)/C=C/C4=CC=C(C=C4)O)O
InChI	InChI=1S/C28H28O13/c1-14-9-17(31)10-19(24(14)20-11-18(36-2)12-23(33)37-20)38-28-27(26(35)25(34)21(13-29)39-28)41-40-22(32)8-5-15-3-6-16(30)7-4-15/h3-12,21,25-31,34-35H,13H2,1-2H3/b8-5+/t21-,25-,26+,27-,28-/m1/s1
InChI Key	CPGZKTYDQWDELD-MKNNQNITSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₂₈O₁₃
Molecular Weight	572.50 g/mol
Exact Mass	572.15299094 g/mol
Topological Polar Surface Area (TPSA)	191.00 Å²
XlogP	2.30
Atomic LogP (AlogP)	1.41
H-Bond Acceptor	13
H-Bond Donor	5
Rotatable Bonds	9

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6441	64.41%
Caco-2	-	0.8691	86.91%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6344	63.44%
OATP2B1 inhibitior	-	0.7058	70.58%
OATP1B1 inhibitior	+	0.8644	86.44%
OATP1B3 inhibitior	+	0.9630	96.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6918	69.18%
P-glycoprotein inhibitior	+	0.6446	64.46%
P-glycoprotein substrate	-	0.5456	54.56%
CYP3A4 substrate	+	0.6645	66.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.7424	74.24%
CYP2C9 inhibition	-	0.8249	82.49%
CYP2C19 inhibition	-	0.8670	86.70%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.9178	91.78%
CYP2C8 inhibition	+	0.7648	76.48%
CYP inhibitory promiscuity	-	0.7882	78.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7019	70.19%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9181	91.81%
Skin irritation	-	0.8452	84.52%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7214	72.14%
Micronuclear	+	0.6133	61.33%
Hepatotoxicity	-	0.6433	64.33%
skin sensitisation	-	0.8859	88.59%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7224	72.24%
Acute Oral Toxicity (c)	III	0.6571	65.71%
Estrogen receptor binding	+	0.8340	83.40%
Androgen receptor binding	+	0.7804	78.04%
Thyroid receptor binding	+	0.5616	56.16%
Glucocorticoid receptor binding	+	0.7714	77.14%
Aromatase binding	-	0.4897	48.97%
PPAR gamma	+	0.7297	72.97%
Honey bee toxicity	-	0.7431	74.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9221	92.21%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.61%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.45%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.34%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.84%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.09%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.47%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.79%	90.00%
CHEMBL3194	P02766	Transthyretin	88.67%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.56%	91.07%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.98%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.38%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.81%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.46%	96.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.10%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.91%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.88%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.82%	94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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