(-)-Trypethelone

Details

• Internal ID: 62a1fbe7-f9a3-41e3-a25b-4d1c109069a1
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (2S)-7-hydroxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione
• InChI: InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1
• InChI Key: MKAVSGZPSXLJKL-QMMMGPOBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (2S)-7-hydroxy-2,3,3,9-tetramethyl-2H-benzo(g)(1)benzofuran-4,5-dione
• (2S)-7-hydroxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione
• RefChem:67986
• CHEMBL1835011
• CHEBI:69035
• BDBM50355306
• Q27137378

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.6794	67.94%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8191	81.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8497	84.97%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9034	90.34%
P-glycoprotein inhibitior	-	0.8750	87.50%
P-glycoprotein substrate	-	0.8734	87.34%
CYP3A4 substrate	+	0.5627	56.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8207	82.07%
CYP3A4 inhibition	-	0.8013	80.13%
CYP2C9 inhibition	+	0.8198	81.98%
CYP2C19 inhibition	-	0.5454	54.54%
CYP2D6 inhibition	-	0.8331	83.31%
CYP1A2 inhibition	+	0.8328	83.28%
CYP2C8 inhibition	-	0.7978	79.78%
CYP inhibitory promiscuity	+	0.7979	79.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9843	98.43%
Carcinogenicity (trinary)	Danger	0.4442	44.42%
Eye corrosion	-	0.9823	98.23%
Eye irritation	+	0.8843	88.43%
Skin irritation	-	0.6187	61.87%
Skin corrosion	-	0.9164	91.64%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6184	61.84%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.6095	60.95%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7867	78.67%
Acute Oral Toxicity (c)	III	0.5674	56.74%
Estrogen receptor binding	+	0.7925	79.25%
Androgen receptor binding	+	0.6169	61.69%
Thyroid receptor binding	-	0.5510	55.10%
Glucocorticoid receptor binding	-	0.5585	55.85%
Aromatase binding	+	0.6121	61.21%
PPAR gamma	-	0.5343	53.43%
Honey bee toxicity	-	0.8931	89.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9921	99.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.11%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.10%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.12%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.46%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.22%	93.40%
CHEMBL2581	P07339	Cathepsin D	89.02%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	85.54%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.07%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.64%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.12%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56598333
• LOTUS: LTS0138734
• wikiData: Q27137378