5-[(8-Methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)methylidene]furan-2-one

Details

• Internal ID: 4bc8b079-0793-4910-b769-60fc973361e0
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 5-[(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)methylidene]furan-2-one
• InChI: InChI=1S/C14H14O3/c1-9-11(8-10-6-7-14(15)16-10)13-5-3-2-4-12(9)17-13/h2-9,11-13H,1H3
• InChI Key: YCZBPXQBANGRGF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.8099	80.99%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5598	55.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7434	74.34%
P-glycoprotein inhibitior	-	0.9161	91.61%
P-glycoprotein substrate	-	0.9245	92.45%
CYP3A4 substrate	-	0.5475	54.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8922	89.22%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.9112	91.12%
CYP2C19 inhibition	-	0.7755	77.55%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.6096	60.96%
CYP2C8 inhibition	-	0.9513	95.13%
CYP inhibitory promiscuity	-	0.7411	74.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9317	93.17%
Carcinogenicity (trinary)	Non-required	0.4013	40.13%
Eye corrosion	+	0.4682	46.82%
Eye irritation	-	0.7045	70.45%
Skin irritation	+	0.5921	59.21%
Skin corrosion	-	0.7693	76.93%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6158	61.58%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.4762	47.62%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.8063	80.63%
Acute Oral Toxicity (c)	III	0.4747	47.47%
Estrogen receptor binding	-	0.6291	62.91%
Androgen receptor binding	-	0.7410	74.10%
Thyroid receptor binding	-	0.7628	76.28%
Glucocorticoid receptor binding	-	0.7280	72.80%
Aromatase binding	+	0.5772	57.72%
PPAR gamma	-	0.7172	71.72%
Honey bee toxicity	-	0.8719	87.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8133	81.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.39%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.81%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.57%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.75%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.68%	83.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.94%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.31%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.10%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72974213
• LOTUS: LTS0053121
• wikiData: Q104201585