Euparvilatone

Details

• Internal ID: ed3ab66a-0263-4f15-afcc-0142fe76fe32
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: 7-hydroxy-6-[2-[(2S,3R)-3-hydroxy-2-methyl-5-oxooxolan-2-yl]ethyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• InChI: InChI=1S/C17H20O7/c1-8-10-7-23-16(21)13(10)14(20)9(15(8)22-3)4-5-17(2)11(18)6-12(19)24-17/h11,18,20H,4-7H2,1-3H3/t11-,17+/m1/s1
• InChI Key: SAKXWRKPIOPQKA-DIFFPNOSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₇
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.12090297 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9720	97.20%
Caco-2	+	0.5830	58.30%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7942	79.42%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8595	85.95%
OATP1B3 inhibitior	+	0.8774	87.74%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7864	78.64%
BSEP inhibitior	-	0.4652	46.52%
P-glycoprotein inhibitior	-	0.7926	79.26%
P-glycoprotein substrate	-	0.7002	70.02%
CYP3A4 substrate	+	0.6481	64.81%
CYP2C9 substrate	+	0.6099	60.99%
CYP2D6 substrate	-	0.8297	82.97%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8373	83.73%
CYP2C19 inhibition	-	0.8999	89.99%
CYP2D6 inhibition	-	0.9672	96.72%
CYP1A2 inhibition	-	0.6082	60.82%
CYP2C8 inhibition	-	0.5740	57.40%
CYP inhibitory promiscuity	-	0.9332	93.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5410	54.10%
Eye corrosion	-	0.9925	99.25%
Eye irritation	+	0.6203	62.03%
Skin irritation	-	0.7621	76.21%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4894	48.94%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.9134	91.34%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8040	80.40%
Acute Oral Toxicity (c)	II	0.4440	44.40%
Estrogen receptor binding	+	0.8450	84.50%
Androgen receptor binding	+	0.6349	63.49%
Thyroid receptor binding	-	0.5592	55.92%
Glucocorticoid receptor binding	+	0.8344	83.44%
Aromatase binding	+	0.6728	67.28%
PPAR gamma	+	0.7796	77.96%
Honey bee toxicity	-	0.8129	81.29%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9736	97.36%

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	99.32%	91.11%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	97.93%	98.21%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.19%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.16%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.42%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.18%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.31%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.85%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.25%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.67%	94.00%
CHEMBL1871	P10275	Androgen Receptor	83.74%	96.43%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.94%	95.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.02%	94.75%
CHEMBL4208	P20618	Proteasome component C5	80.12%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586658
• LOTUS: LTS0173688
• wikiData: Q77511449