3,3,4-trimethyl-7-propan-2-ylbenzo[f][1]benzofuran-2,5,6-trione

Details

• Internal ID: ce5261b7-1692-4278-bb12-48a549f05ef4
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3,3,4-trimethyl-7-propan-2-ylbenzo[f][1]benzofuran-2,5,6-trione
• InChI: InChI=1S/C18H18O4/c1-8(2)11-6-10-7-12-14(18(4,5)17(21)22-12)9(3)13(10)16(20)15(11)19/h6-8H,1-5H3
• InChI Key: XMMHJACUBDOPOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₄
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.12050905 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 4
• 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	+	0.9965	99.65%
Caco-2	+	0.7385	73.85%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7688	76.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6646	66.46%
P-glycoprotein inhibitior	-	0.7906	79.06%
P-glycoprotein substrate	-	0.8803	88.03%
CYP3A4 substrate	+	0.5585	55.85%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	+	0.5111	51.11%
CYP2C9 inhibition	+	0.6398	63.98%
CYP2C19 inhibition	+	0.7260	72.60%
CYP2D6 inhibition	-	0.8265	82.65%
CYP1A2 inhibition	+	0.8039	80.39%
CYP2C8 inhibition	-	0.8618	86.18%
CYP inhibitory promiscuity	+	0.8631	86.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.3722	37.22%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.6220	62.20%
Skin irritation	-	0.6824	68.24%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5467	54.67%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5451	54.51%
skin sensitisation	-	0.5609	56.09%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6485	64.85%
Estrogen receptor binding	+	0.8537	85.37%
Androgen receptor binding	+	0.5813	58.13%
Thyroid receptor binding	-	0.5877	58.77%
Glucocorticoid receptor binding	-	0.7409	74.09%
Aromatase binding	-	0.5949	59.49%
PPAR gamma	+	0.5567	55.67%
Honey bee toxicity	-	0.8992	89.92%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.62%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.09%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.76%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.62%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.42%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.61%	93.40%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.91%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.07%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.27%	99.23%
CHEMBL4444	P04070	Vitamin K-dependent protein C	85.06%	93.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.76%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.36%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.97%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.28%	96.77%

Plants that contains it

• Premna herbacea

Cross-Links

• PubChem: 14104680
• LOTUS: LTS0037970
• wikiData: Q105331220