Euplectin

Details

• Internal ID: 1461676a-1ed7-4d6d-8464-25b0f27eb843
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 5,11-dihydroxy-2-methylindeno[5,6-h]chromene-4,10-dione
• InChI: InChI=1S/C17H10O5/c1-7-4-11(19)15-12(20)6-9-5-8-2-3-10(18)13(8)16(21)14(9)17(15)22-7/h2-6,20-21H,1H3
• InChI Key: YMHHRZDSHVZLHL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀O₅
• Molecular Weight: 294.26 g/mol
• Exact Mass: 294.05282342 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL519619
• 5,11-dihydroxy-2-methylindeno[5,6-h]chromene-4,10-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.6336	63.36%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7683	76.83%
OATP2B1 inhibitior	-	0.6912	69.12%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9912	99.12%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8005	80.05%
P-glycoprotein inhibitior	-	0.8185	81.85%
P-glycoprotein substrate	-	0.8484	84.84%
CYP3A4 substrate	+	0.5533	55.33%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.9331	93.31%
CYP2C19 inhibition	+	0.7239	72.39%
CYP2D6 inhibition	-	0.8203	82.03%
CYP1A2 inhibition	+	0.9541	95.41%
CYP2C8 inhibition	-	0.7415	74.15%
CYP inhibitory promiscuity	+	0.6351	63.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.4717	47.17%
Eye corrosion	-	0.9837	98.37%
Eye irritation	+	0.8061	80.61%
Skin irritation	+	0.4906	49.06%
Skin corrosion	-	0.9435	94.35%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7754	77.54%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8331	83.31%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4529	45.29%
Acute Oral Toxicity (c)	II	0.4483	44.83%
Estrogen receptor binding	+	0.7961	79.61%
Androgen receptor binding	+	0.7707	77.07%
Thyroid receptor binding	-	0.5446	54.46%
Glucocorticoid receptor binding	+	0.9238	92.38%
Aromatase binding	+	0.6331	63.31%
PPAR gamma	+	0.8214	82.14%
Honey bee toxicity	-	0.9332	93.32%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9665	96.65%

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	95.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.38%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.33%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.79%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.06%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.11%	91.49%
CHEMBL230	P35354	Cyclooxygenase-2	86.43%	89.63%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.39%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.90%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.31%	96.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.25%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.23%	96.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.86%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10732520
• LOTUS: LTS0188820
• wikiData: Q77491836