[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-carboxylate

Details

• Internal ID: 90c60230-78f2-45a9-8412-a2e307708b5a
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-carboxylate
• InChI: InChI=1S/C29H34O15/c30-10-19-21(33)23(35)25(37)28(42-19)41-16-7-8-17-15(14(16)6-3-12-1-4-13(32)5-2-12)9-18(40-17)27(39)44-29-26(38)24(36)22(34)20(11-31)43-29/h1-2,4-5,7-9,19-26,28-38H,3,6,10-11H2
• InChI Key: YNQVYIPIVGQAMR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₅
• Molecular Weight: 622.60 g/mol
• Exact Mass: 622.18977037 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -1.94
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5329	53.29%
Caco-2	-	0.9171	91.71%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7240	72.40%
OATP2B1 inhibitior	-	0.8430	84.30%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7495	74.95%
P-glycoprotein inhibitior	+	0.6185	61.85%
P-glycoprotein substrate	-	0.6478	64.78%
CYP3A4 substrate	+	0.6168	61.68%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	-	0.9138	91.38%
CYP2C9 inhibition	-	0.7826	78.26%
CYP2C19 inhibition	-	0.7178	71.78%
CYP2D6 inhibition	-	0.8470	84.70%
CYP1A2 inhibition	-	0.7661	76.61%
CYP2C8 inhibition	+	0.8062	80.62%
CYP inhibitory promiscuity	-	0.7250	72.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5929	59.29%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9140	91.40%
Skin irritation	-	0.8210	82.10%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7647	76.47%
Micronuclear	-	0.5367	53.67%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8600	86.00%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9316	93.16%
Acute Oral Toxicity (c)	III	0.5833	58.33%
Estrogen receptor binding	+	0.7537	75.37%
Androgen receptor binding	+	0.7070	70.70%
Thyroid receptor binding	-	0.5383	53.83%
Glucocorticoid receptor binding	-	0.5926	59.26%
Aromatase binding	-	0.5251	52.51%
PPAR gamma	+	0.7238	72.38%
Honey bee toxicity	-	0.6944	69.44%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.7133	71.33%

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	98.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.19%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.82%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.67%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.57%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.29%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.97%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.77%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.42%	95.78%
CHEMBL3194	P02766	Transthyretin	89.10%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.90%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.74%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.61%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.80%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.47%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.92%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.39%	94.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.29%	85.00%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.97%	97.88%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.79%	82.50%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.17%	96.37%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.10%	95.50%

Plants that contains it

• Scorzonera humilis

Cross-Links

• PubChem: 73157332
• LOTUS: LTS0238235
• wikiData: Q105351084