[3,4,5-Trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

Details

• Internal ID: 66848df2-e47e-4909-aafa-a3ee67987b60
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
• InChI: InChI=1S/C17H18O10/c1-7(18)24-6-10-12(20)14(22)15(23)17(26-10)25-9-4-2-8-3-5-11(19)27-16(8)13(9)21/h2-5,10,12,14-15,17,20-23H,6H2,1H3
• InChI Key: WIRNBNRLSVWXQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₁₀
• Molecular Weight: 382.30 g/mol
• Exact Mass: 382.08999677 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.75
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8977	89.77%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6339	63.39%
OATP2B1 inhibitior	-	0.6984	69.84%
OATP1B1 inhibitior	+	0.8777	87.77%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7956	79.56%
P-glycoprotein inhibitior	-	0.7954	79.54%
P-glycoprotein substrate	-	0.8741	87.41%
CYP3A4 substrate	+	0.5358	53.58%
CYP2C9 substrate	-	0.8124	81.24%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.9444	94.44%
CYP2C9 inhibition	-	0.9203	92.03%
CYP2C19 inhibition	-	0.9143	91.43%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.8536	85.36%
CYP2C8 inhibition	+	0.4445	44.45%
CYP inhibitory promiscuity	-	0.8961	89.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7121	71.21%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8620	86.20%
Skin irritation	-	0.8070	80.70%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7826	78.26%
Micronuclear	+	0.5492	54.92%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9135	91.35%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7783	77.83%
Acute Oral Toxicity (c)	III	0.6375	63.75%
Estrogen receptor binding	+	0.7412	74.12%
Androgen receptor binding	-	0.4905	49.05%
Thyroid receptor binding	-	0.5614	56.14%
Glucocorticoid receptor binding	+	0.7122	71.22%
Aromatase binding	+	0.6070	60.70%
PPAR gamma	+	0.5471	54.71%
Honey bee toxicity	-	0.9079	90.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8099	80.99%
Fish aquatic toxicity	+	0.9510	95.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.69%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.45%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.20%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	86.70%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.11%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.40%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.13%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.74%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.27%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.84%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.74%	95.64%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.31%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163015389
• LOTUS: LTS0269760
• wikiData: Q105306462