Euparvione

Details

• Internal ID: 8055f6f4-10b5-45a5-aedc-c0327e7ae30c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7,9-dihydroxy-6-methoxy-3-methyl-1H-pyrano[4,3-b]chromen-10-one
• InChI: InChI=1S/C14H12O6/c1-6-3-10-7(5-19-6)12(17)11-8(15)4-9(16)13(18-2)14(11)20-10/h3-4,15-16H,5H2,1-2H3
• InChI Key: SVFYZPAHVKQWTL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₆
• Molecular Weight: 276.24 g/mol
• Exact Mass: 276.06338810 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9695	96.95%
Caco-2	+	0.6601	66.01%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5357	53.57%
OATP2B1 inhibitior	-	0.7142	71.42%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7190	71.90%
P-glycoprotein inhibitior	-	0.8263	82.63%
P-glycoprotein substrate	-	0.8205	82.05%
CYP3A4 substrate	+	0.5137	51.37%
CYP2C9 substrate	-	0.6279	62.79%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	+	0.7128	71.28%
CYP2C9 inhibition	-	0.6129	61.29%
CYP2C19 inhibition	+	0.7404	74.04%
CYP2D6 inhibition	-	0.6035	60.35%
CYP1A2 inhibition	+	0.7563	75.63%
CYP2C8 inhibition	-	0.7469	74.69%
CYP inhibitory promiscuity	+	0.8182	81.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7464	74.64%
Eye corrosion	-	0.9842	98.42%
Eye irritation	+	0.9488	94.88%
Skin irritation	-	0.7053	70.53%
Skin corrosion	-	0.9503	95.03%
Ames mutagenesis	+	0.5336	53.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7727	77.27%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7639	76.39%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7606	76.06%
Acute Oral Toxicity (c)	III	0.6159	61.59%
Estrogen receptor binding	+	0.9075	90.75%
Androgen receptor binding	+	0.6336	63.36%
Thyroid receptor binding	-	0.5223	52.23%
Glucocorticoid receptor binding	+	0.8901	89.01%
Aromatase binding	+	0.5539	55.39%
PPAR gamma	+	0.7530	75.30%
Honey bee toxicity	-	0.8347	83.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9545	95.45%

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	98.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.73%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.28%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.36%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.18%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.95%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.98%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.34%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.11%	93.65%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.85%	93.99%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.02%	96.77%
CHEMBL2535	P11166	Glucose transporter	84.19%	98.75%
CHEMBL4208	P20618	Proteasome component C5	83.68%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.29%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	81.55%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.52%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.71%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584699
• LOTUS: LTS0033617
• wikiData: Q77374250