[3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: d48cc4f5-ce1b-46c8-8da0-86678aa06ee3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C28H34O15/c1-38-19-9-14(2-5-16(19)30)4-7-21(32)40-12-28(37)13-41-27(25(28)36)39-11-20-22(33)23(34)24(35)26(43-20)42-18-6-3-15(10-29)8-17(18)31/h2-9,20,22-27,29-31,33-37H,10-13H2,1H3
• InChI Key: RIZNNSSMUSAGHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₁₅
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.18977037 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.49
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5317	53.17%
Caco-2	-	0.8969	89.69%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7155	71.55%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8801	88.01%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.4541	45.41%
P-glycoprotein substrate	+	0.5168	51.68%
CYP3A4 substrate	+	0.6746	67.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.8777	87.77%
CYP2C9 inhibition	-	0.8771	87.71%
CYP2C19 inhibition	-	0.8296	82.96%
CYP2D6 inhibition	-	0.8900	89.00%
CYP1A2 inhibition	-	0.8950	89.50%
CYP2C8 inhibition	+	0.7964	79.64%
CYP inhibitory promiscuity	-	0.7886	78.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9264	92.64%
Skin irritation	-	0.8243	82.43%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7022	70.22%
Micronuclear	-	0.5426	54.26%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8008	80.08%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.9233	92.33%
Acute Oral Toxicity (c)	III	0.6824	68.24%
Estrogen receptor binding	+	0.8153	81.53%
Androgen receptor binding	+	0.5376	53.76%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6483	64.83%
Aromatase binding	+	0.7072	70.72%
PPAR gamma	+	0.7003	70.03%
Honey bee toxicity	-	0.7451	74.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.8416	84.16%

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	99.48%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.56%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.30%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.70%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.70%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.90%	97.09%
CHEMBL3194	P02766	Transthyretin	88.71%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.59%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.30%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.90%	92.94%
CHEMBL4208	P20618	Proteasome component C5	85.39%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.14%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.54%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.44%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.43%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.71%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.39%	96.90%
CHEMBL2535	P11166	Glucose transporter	82.47%	98.75%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.94%	80.78%
CHEMBL2581	P07339	Cathepsin D	80.56%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.41%	97.36%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.21%	97.28%

Plants that contains it

• Strychnos axillaris

Cross-Links

• PubChem: 163100752
• LOTUS: LTS0159144
• wikiData: Q105237310