[3,4,5-Trihydroxy-6-[(13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-dien-8-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Details

• Internal ID: f5d7c671-0e8a-435b-a2c2-355b4b23b31e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [3,4,5-trihydroxy-6-[(13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-dien-8-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
• InChI: InChI=1S/C30H36O12/c1-15-24-20(40-28(15)36)10-17(4-3-5-18-12-21(24)41-29(18)37-2)13-39-30-27(35)26(34)25(33)22(42-30)14-38-23(32)11-16-6-8-19(31)9-7-16/h5-10,20-22,24-27,29-31,33-35H,1,3-4,11-14H2,2H3
• InChI Key: ZWPBLILWVHAYBJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₂
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.22067658 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 12
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7320	73.20%
Caco-2	-	0.8762	87.62%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8750	87.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8362	83.62%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6719	67.19%
P-glycoprotein inhibitior	+	0.6184	61.84%
P-glycoprotein substrate	+	0.5403	54.03%
CYP3A4 substrate	+	0.6934	69.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8702	87.02%
CYP3A4 inhibition	-	0.8202	82.02%
CYP2C9 inhibition	-	0.8243	82.43%
CYP2C19 inhibition	-	0.6518	65.18%
CYP2D6 inhibition	-	0.8642	86.42%
CYP1A2 inhibition	-	0.6807	68.07%
CYP2C8 inhibition	+	0.7716	77.16%
CYP inhibitory promiscuity	-	0.7661	76.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5085	50.85%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9325	93.25%
Skin irritation	-	0.7579	75.79%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4600	46.00%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.8143	81.43%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7139	71.39%
Acute Oral Toxicity (c)	III	0.4445	44.45%
Estrogen receptor binding	+	0.8236	82.36%
Androgen receptor binding	+	0.6303	63.03%
Thyroid receptor binding	-	0.5874	58.74%
Glucocorticoid receptor binding	+	0.6628	66.28%
Aromatase binding	+	0.5324	53.24%
PPAR gamma	+	0.6542	65.42%
Honey bee toxicity	-	0.7076	70.76%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9811	98.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.95%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.10%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.45%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.90%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.46%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	88.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.23%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.41%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.34%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.28%	91.71%
CHEMBL2535	P11166	Glucose transporter	86.78%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.09%	95.50%
CHEMBL5957	P21589	5'-nucleotidase	85.55%	97.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.27%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.18%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.35%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.58%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.12%	89.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.89%	85.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.55%	90.17%

Plants that contains it

• Sonchus asper

Cross-Links

• PubChem: 163083650
• LOTUS: LTS0225395
• wikiData: Q105385110