[4,5-Dihydroxy-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

Details

• Internal ID: 3c36fca9-4d2f-4929-90d9-4a9982575df4
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: [4,5-dihydroxy-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
• InChI: InChI=1S/C27H26O10/c28-14-22-23(32)24(33)25(37-26(34)17-5-9-19(30)10-6-17)27(36-22)35-21-12-16(11-20(31)13-21)2-1-15-3-7-18(29)8-4-15/h1-13,22-25,27-33H,14H2
• InChI Key: BNNPRDVVCDSGFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₆O₁₀
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.15259702 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6689	66.89%
Caco-2	-	0.8834	88.34%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6540	65.40%
OATP2B1 inhibitior	-	0.5611	56.11%
OATP1B1 inhibitior	+	0.8622	86.22%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7015	70.15%
P-glycoprotein inhibitior	+	0.6069	60.69%
P-glycoprotein substrate	-	0.8778	87.78%
CYP3A4 substrate	+	0.5733	57.33%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.8714	87.14%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.9208	92.08%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.9429	94.29%
CYP2C8 inhibition	+	0.7275	72.75%
CYP inhibitory promiscuity	-	0.6603	66.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6972	69.72%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.8330	83.30%
Skin irritation	-	0.8304	83.04%
Skin corrosion	-	0.9697	96.97%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7889	78.89%
Micronuclear	+	0.5033	50.33%
Hepatotoxicity	-	0.7175	71.75%
skin sensitisation	-	0.8153	81.53%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7863	78.63%
Acute Oral Toxicity (c)	III	0.6766	67.66%
Estrogen receptor binding	+	0.7374	73.74%
Androgen receptor binding	+	0.6602	66.02%
Thyroid receptor binding	+	0.5899	58.99%
Glucocorticoid receptor binding	+	0.5481	54.81%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6448	64.48%
Honey bee toxicity	-	0.7421	74.21%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8786	87.86%

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	97.72%	91.11%
CHEMBL3194	P02766	Transthyretin	96.97%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.93%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.93%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.21%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.72%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	91.64%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	90.66%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.52%	86.92%
CHEMBL4208	P20618	Proteasome component C5	87.18%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.05%	96.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.55%	89.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.80%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.63%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.84%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.71%	85.00%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	82.92%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.71%	96.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.66%	95.83%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.71%	94.97%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.66%	91.07%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.72%	97.53%

Plants that contains it

• Upuna borneensis

Cross-Links

• PubChem: 73803969
• LOTUS: LTS0131084
• wikiData: Q104938919