3,3-Dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione

Details

• Internal ID: 63019d54-e974-4078-82dd-8821c4c20967
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione
• InChI: InChI=1S/C15H12O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-7H,1H2,2-3H3
• InChI Key: SWQIRQIAZZXRIJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.73
• 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	+	1.0000	100.00%
Caco-2	+	0.5661	56.61%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7863	78.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8655	86.55%
P-glycoprotein inhibitior	-	0.8127	81.27%
P-glycoprotein substrate	-	0.9723	97.23%
CYP3A4 substrate	-	0.5164	51.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8253	82.53%
CYP3A4 inhibition	-	0.7322	73.22%
CYP2C9 inhibition	+	0.7296	72.96%
CYP2C19 inhibition	+	0.6480	64.80%
CYP2D6 inhibition	-	0.7054	70.54%
CYP1A2 inhibition	+	0.8215	82.15%
CYP2C8 inhibition	-	0.8753	87.53%
CYP inhibitory promiscuity	+	0.9079	90.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4835	48.35%
Eye corrosion	-	0.9631	96.31%
Eye irritation	+	0.7535	75.35%
Skin irritation	-	0.6500	65.00%
Skin corrosion	-	0.8899	88.99%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7899	78.99%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.7551	75.51%
skin sensitisation	+	0.5871	58.71%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7942	79.42%
Acute Oral Toxicity (c)	III	0.5308	53.08%
Estrogen receptor binding	+	0.7860	78.60%
Androgen receptor binding	+	0.6750	67.50%
Thyroid receptor binding	-	0.5262	52.62%
Glucocorticoid receptor binding	-	0.7036	70.36%
Aromatase binding	+	0.6727	67.27%
PPAR gamma	-	0.5603	56.03%
Honey bee toxicity	-	0.8093	80.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.55%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.88%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.50%	82.69%
CHEMBL1951	P21397	Monoamine oxidase A	86.36%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.11%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.48%	93.65%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.32%	96.67%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.31%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.15%	86.33%

Plants that contains it

• Streptocarpus dunnii

Cross-Links

• PubChem: 11564963
• LOTUS: LTS0143803
• wikiData: Q105262826