4-Methyl-[1]benzofuro[4,5-f]chromen-9-one

Details

• Internal ID: 161b4676-3f09-4770-9b0e-0ddbabb0970a
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 4-methyl-[1]benzofuro[4,5-f]chromen-9-one
• SMILES (Canonical): CC1=CC2=C(C3=C(C=C2)OC(=O)C=C3)C4=C1OC=C4
• SMILES (Isomeric): CC1=CC2=C(C3=C(C=C2)OC(=O)C=C3)C4=C1OC=C4
• InChI: InChI=1S/C16H10O3/c1-9-8-10-2-4-13-11(3-5-14(17)19-13)15(10)12-6-7-18-16(9)12/h2-8H,1H3
• InChI Key: CMVWCZALMZPWRS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₃
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.062994177 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8244	82.44%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7224	72.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9759	97.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5660	56.60%
P-glycoprotein inhibitior	-	0.7394	73.94%
P-glycoprotein substrate	-	0.8336	83.36%
CYP3A4 substrate	-	0.5905	59.05%
CYP2C9 substrate	-	0.7281	72.81%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	+	0.5996	59.96%
CYP2C9 inhibition	-	0.5064	50.64%
CYP2C19 inhibition	+	0.5122	51.22%
CYP2D6 inhibition	-	0.5936	59.36%
CYP1A2 inhibition	+	0.9340	93.40%
CYP2C8 inhibition	-	0.6158	61.58%
CYP inhibitory promiscuity	-	0.6099	60.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Warning	0.4649	46.49%
Eye corrosion	-	0.9094	90.94%
Eye irritation	-	0.6929	69.29%
Skin irritation	+	0.7373	73.73%
Skin corrosion	-	0.9715	97.15%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5232	52.32%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5573	55.73%
skin sensitisation	-	0.7384	73.84%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8177	81.77%
Acute Oral Toxicity (c)	III	0.5212	52.12%
Estrogen receptor binding	+	0.9063	90.63%
Androgen receptor binding	+	0.8645	86.45%
Thyroid receptor binding	+	0.5752	57.52%
Glucocorticoid receptor binding	+	0.9016	90.16%
Aromatase binding	+	0.8977	89.77%
PPAR gamma	+	0.5212	52.12%
Honey bee toxicity	-	0.9064	90.64%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8849	88.49%

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	93.31%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.14%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.00%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	92.52%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.02%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.28%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	88.21%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.35%	91.49%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.22%	94.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.28%	94.45%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	81.20%	85.00%

Plants that contains it

• Juncus acutus

Cross-Links

• PubChem: 10966913
• LOTUS: LTS0082527
• wikiData: Q104965279