8a-Methyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2,5-dione

Details

• Internal ID: f6ef1dc6-dd53-41c3-86a8-90fdf9da5139
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 8a-methyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2,5-dione
• InChI: InChI=1S/C14H18O3/c1-8-9-6-10-11(15)4-3-5-14(10,2)7-12(9)17-13(8)16/h9-10,12H,1,3-7H2,2H3
• InChI Key: FUJHTQQGDLWDFW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.25
• 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	+	0.9969	99.69%
Caco-2	+	0.7770	77.70%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6561	65.61%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.8746	87.46%
OATP1B3 inhibitior	+	0.9049	90.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.9752	97.52%
P-glycoprotein inhibitior	-	0.9344	93.44%
P-glycoprotein substrate	-	0.9223	92.23%
CYP3A4 substrate	+	0.5562	55.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.6447	64.47%
CYP2C9 inhibition	-	0.9404	94.04%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	+	0.7321	73.21%
CYP2C8 inhibition	-	0.8365	83.65%
CYP inhibitory promiscuity	-	0.8626	86.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5034	50.34%
Eye corrosion	-	0.9816	98.16%
Eye irritation	+	0.6748	67.48%
Skin irritation	+	0.5469	54.69%
Skin corrosion	-	0.8669	86.69%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4646	46.46%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.8336	83.36%
skin sensitisation	-	0.6010	60.10%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5858	58.58%
Acute Oral Toxicity (c)	III	0.7375	73.75%
Estrogen receptor binding	+	0.5789	57.89%
Androgen receptor binding	+	0.5201	52.01%
Thyroid receptor binding	-	0.7013	70.13%
Glucocorticoid receptor binding	+	0.6288	62.88%
Aromatase binding	-	0.5508	55.08%
PPAR gamma	-	0.6534	65.34%
Honey bee toxicity	-	0.7796	77.96%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.34%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.03%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.40%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.40%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.19%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.97%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.84%	95.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.74%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.23%	93.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.94%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.44%	97.14%
CHEMBL299	P17252	Protein kinase C alpha	80.37%	98.03%

Plants that contains it

• Inula helenium

Cross-Links

• PubChem: 14565095
• LOTUS: LTS0201523
• wikiData: Q105001777