[5-[4,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 8dab2da8-e750-4efc-bd33-5b5b0b27661a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C27H32O14/c1-36-18-10-16(7-8-17(18)30)39-25-23(22(33)21(32)19(11-28)40-25)41-26-24(34)27(35,13-38-26)12-37-20(31)9-4-14-2-5-15(29)6-3-14/h2-10,19,21-26,28-30,32-35H,11-13H2,1H3
• InChI Key: UBGZGKUHJIVUJS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₁₄
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.17920569 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.99
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5565	55.65%
Caco-2	-	0.9011	90.11%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6677	66.77%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8897	88.97%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6633	66.33%
P-glycoprotein inhibitior	-	0.5499	54.99%
P-glycoprotein substrate	-	0.5578	55.78%
CYP3A4 substrate	+	0.6868	68.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.8523	85.23%
CYP2C9 inhibition	-	0.8679	86.79%
CYP2C19 inhibition	-	0.8384	83.84%
CYP2D6 inhibition	-	0.8879	88.79%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	+	0.7575	75.75%
CYP inhibitory promiscuity	-	0.7038	70.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5531	55.31%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9377	93.77%
Skin irritation	-	0.8201	82.01%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7115	71.15%
Micronuclear	+	0.5433	54.33%
Hepatotoxicity	-	0.7466	74.66%
skin sensitisation	-	0.7966	79.66%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8100	81.00%
Acute Oral Toxicity (c)	III	0.7366	73.66%
Estrogen receptor binding	+	0.8334	83.34%
Androgen receptor binding	+	0.6110	61.10%
Thyroid receptor binding	+	0.5326	53.26%
Glucocorticoid receptor binding	+	0.5940	59.40%
Aromatase binding	+	0.5966	59.66%
PPAR gamma	+	0.6043	60.43%
Honey bee toxicity	-	0.7418	74.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7531	75.31%

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	99.79%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.37%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.83%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.98%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.72%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.55%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.27%	95.93%
CHEMBL4208	P20618	Proteasome component C5	92.89%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.55%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.95%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.25%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.76%	91.07%
CHEMBL3194	P02766	Transthyretin	87.26%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.37%	89.62%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.13%	97.53%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.93%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.84%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.46%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.31%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.94%	97.28%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.89%	99.15%

Plants that contains it

• Glycosmis pentaphylla

Cross-Links

• PubChem: 162883672
• LOTUS: LTS0028856
• wikiData: Q105269290