10-Ethenyl-8-methylbenzo[f]chromen-3-one

Details

• Internal ID: 213076c3-808f-4bc8-9e43-75ddcc0b024b
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 10-ethenyl-8-methylbenzo[f]chromen-3-one
• InChI: InChI=1S/C16H12O2/c1-3-11-8-10(2)9-12-4-6-14-13(16(11)12)5-7-15(17)18-14/h3-9H,1H2,2H3
• InChI Key: LYEXXMXEQBXUTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₂
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9142	91.42%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4316	43.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8447	84.47%
OATP1B3 inhibitior	+	0.9832	98.32%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7103	71.03%
P-glycoprotein inhibitior	-	0.7779	77.79%
P-glycoprotein substrate	-	0.9314	93.14%
CYP3A4 substrate	-	0.5753	57.53%
CYP2C9 substrate	-	0.6794	67.94%
CYP2D6 substrate	-	0.8604	86.04%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.7102	71.02%
CYP2C19 inhibition	+	0.5555	55.55%
CYP2D6 inhibition	-	0.9325	93.25%
CYP1A2 inhibition	+	0.8832	88.32%
CYP2C8 inhibition	-	0.6521	65.21%
CYP inhibitory promiscuity	-	0.6397	63.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Warning	0.4028	40.28%
Eye corrosion	-	0.8732	87.32%
Eye irritation	+	0.8203	82.03%
Skin irritation	+	0.6075	60.75%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4888	48.88%
Micronuclear	+	0.6459	64.59%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.5237	52.37%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.7397	73.97%
Acute Oral Toxicity (c)	III	0.7096	70.96%
Estrogen receptor binding	+	0.8436	84.36%
Androgen receptor binding	+	0.8674	86.74%
Thyroid receptor binding	+	0.6899	68.99%
Glucocorticoid receptor binding	+	0.8200	82.00%
Aromatase binding	+	0.7938	79.38%
PPAR gamma	+	0.5186	51.86%
Honey bee toxicity	-	0.8649	86.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9642	96.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.88%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.52%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	92.66%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.25%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.68%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.77%	94.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.08%	85.30%
CHEMBL4530	P00488	Coagulation factor XIII	84.24%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.31%	93.65%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.15%	89.34%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.10%	94.80%

Plants that contains it

• Juncus acutus

Cross-Links

• PubChem: 11096591
• LOTUS: LTS0138568
• wikiData: Q105159273