Thespone

Details

• Internal ID: 70d8ed6f-2f66-4190-88a1-b5f6b09a65c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,5,8-trimethylbenzo[e][1]benzofuran-6,7-dione
• InChI: InChI=1S/C15H12O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-6H,1-3H3
• InChI Key: NOOPZJRIWGLYAJ-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): 47.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1,5,8-trimethylbenzo[e][1]benzofuran-6,7-dione
• 1,5,8-trimethylbenzo(e)(1)benzofuran-6,7-dione
• RefChem:189225
• 85889-25-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6897	68.97%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7543	75.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9661	96.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7512	75.12%
P-glycoprotein inhibitior	-	0.8687	86.87%
P-glycoprotein substrate	-	0.9428	94.28%
CYP3A4 substrate	-	0.5494	54.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	-	0.6647	66.47%
CYP2C9 inhibition	+	0.6161	61.61%
CYP2C19 inhibition	+	0.7218	72.18%
CYP2D6 inhibition	-	0.8049	80.49%
CYP1A2 inhibition	+	0.9431	94.31%
CYP2C8 inhibition	-	0.8965	89.65%
CYP inhibitory promiscuity	+	0.9198	91.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Danger	0.4072	40.72%
Eye corrosion	-	0.9878	98.78%
Eye irritation	+	0.6681	66.81%
Skin irritation	-	0.6238	62.38%
Skin corrosion	-	0.9663	96.63%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5528	55.28%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	+	0.5499	54.99%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6016	60.16%
Acute Oral Toxicity (c)	III	0.4734	47.34%
Estrogen receptor binding	-	0.5279	52.79%
Androgen receptor binding	+	0.6951	69.51%
Thyroid receptor binding	-	0.7092	70.92%
Glucocorticoid receptor binding	+	0.6106	61.06%
Aromatase binding	+	0.6272	62.72%
PPAR gamma	-	0.5993	59.93%
Honey bee toxicity	-	0.8118	81.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9898	98.98%

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	92.48%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.36%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.25%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.42%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.92%	85.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.14%	93.65%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.26%	94.80%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.91%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.32%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.28%	99.23%

Plants that contains it

• Thespesia populnea

Cross-Links

• PubChem: 5321935
• NPASS: NPC198697
• LOTUS: LTS0106036
• wikiData: Q105182683