5-methyl-2-(2-oxopropyl)-4H-furo[2,3-h]chromen-4-one

Details

• Internal ID: 6e8bdabc-4e7a-456e-af79-5fa73947fd7a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-methyl-2-(2-oxopropyl)furo[2,3-h]chromen-4-one
• InChI: InChI=1S/C15H12O4/c1-8-5-13-11(3-4-18-13)15-14(8)12(17)7-10(19-15)6-9(2)16/h3-5,7H,6H2,1-2H3
• InChI Key: DKEVPQSVGDIHJO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 4H-furo[2,3-h]-1-benzopyran-4-one, 5-methyl-2-(2-oxopropyl)-
• InChI=1/C15H12O4/c1-8-5-13-11(3-4-18-13)15-14(8)12(17)7-10(19-15)6-9(2)16/h3-5,7H,6H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.8057	80.57%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7167	71.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9439	94.39%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7721	77.21%
P-glycoprotein inhibitior	-	0.8311	83.11%
P-glycoprotein substrate	-	0.8180	81.80%
CYP3A4 substrate	-	0.5251	52.51%
CYP2C9 substrate	+	0.5905	59.05%
CYP2D6 substrate	-	0.8241	82.41%
CYP3A4 inhibition	+	0.7098	70.98%
CYP2C9 inhibition	-	0.5869	58.69%
CYP2C19 inhibition	-	0.5562	55.62%
CYP2D6 inhibition	-	0.7217	72.17%
CYP1A2 inhibition	+	0.7009	70.09%
CYP2C8 inhibition	-	0.7523	75.23%
CYP inhibitory promiscuity	-	0.6335	63.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4443	44.43%
Eye corrosion	-	0.9645	96.45%
Eye irritation	-	0.8385	83.85%
Skin irritation	-	0.6559	65.59%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4543	45.43%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7893	78.93%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8785	87.85%
Acute Oral Toxicity (c)	III	0.6292	62.92%
Estrogen receptor binding	+	0.6617	66.17%
Androgen receptor binding	+	0.7857	78.57%
Thyroid receptor binding	-	0.6917	69.17%
Glucocorticoid receptor binding	+	0.6270	62.70%
Aromatase binding	-	0.4850	48.50%
PPAR gamma	-	0.5431	54.31%
Honey bee toxicity	-	0.9219	92.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8953	89.53%

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	97.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.95%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.36%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.74%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	92.42%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.91%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.58%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.24%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.62%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.57%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%

Plants that contains it

• Aloe ferox

Cross-Links

• PubChem: 639278
• LOTUS: LTS0187350
• wikiData: Q104983158