Talaperoxide C

Details

• Internal ID: f8ffd535-da25-46a2-83d4-690cca3558cc
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: (1R,6S,9S)-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecane-5,10-dione
• InChI: InChI=1S/C14H20O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h10H,4-8H2,1-3H3/t10-,13+,14+/m0/s1
• InChI Key: JENHNTUYAQEPPI-ZLKJLUDKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEBI:67708
• CHEMBL1784535
• Q27136181

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	+	0.6781	67.81%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6811	68.11%
OATP2B1 inhibitior	-	0.8464	84.64%
OATP1B1 inhibitior	+	0.9145	91.45%
OATP1B3 inhibitior	+	0.9741	97.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9176	91.76%
P-glycoprotein inhibitior	-	0.9240	92.40%
P-glycoprotein substrate	-	0.9291	92.91%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.7717	77.17%
CYP3A4 inhibition	-	0.7978	79.78%
CYP2C9 inhibition	-	0.9301	93.01%
CYP2C19 inhibition	-	0.9176	91.76%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	+	0.5598	55.98%
CYP2C8 inhibition	-	0.9381	93.81%
CYP inhibitory promiscuity	-	0.9835	98.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6738	67.38%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.6091	60.91%
Skin irritation	-	0.6421	64.21%
Skin corrosion	-	0.8269	82.69%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6299	62.99%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.7970	79.70%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7071	70.71%
Acute Oral Toxicity (c)	III	0.5004	50.04%
Estrogen receptor binding	-	0.5249	52.49%
Androgen receptor binding	+	0.5583	55.83%
Thyroid receptor binding	-	0.7495	74.95%
Glucocorticoid receptor binding	-	0.7641	76.41%
Aromatase binding	-	0.6855	68.55%
PPAR gamma	-	0.6183	61.83%
Honey bee toxicity	-	0.9115	91.15%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9414	94.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.37%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.92%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.31%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	83.83%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.65%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.58%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.25%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54580325
• LOTUS: LTS0207139
• wikiData: Q27136181