Talaperoxide A

Details

• Internal ID: 8b6f99f9-6d83-43a7-b3e7-18e12f81e675
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: [(1R,6S,9S,10S)-2,2,6-trimethyl-5-oxo-7,8-dioxatricyclo[7.3.1.01,6]tridecan-10-yl] acetate
• InChI: InChI=1S/C16H24O5/c1-10(17)19-11-5-8-16-9-12(11)20-21-15(16,4)13(18)6-7-14(16,2)3/h11-12H,5-9H2,1-4H3/t11-,12-,15+,16+/m0/s1
• InChI Key: KLVLZPYIONMIPB-YXAMBPQSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₅
• Molecular Weight: 296.36 g/mol
• Exact Mass: 296.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEBI:67706
• CHEMBL1784533
• Q27136179

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9565	95.65%
Caco-2	+	0.6702	67.02%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6984	69.84%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9148	91.48%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7315	73.15%
P-glycoprotein inhibitior	-	0.6844	68.44%
P-glycoprotein substrate	-	0.8800	88.00%
CYP3A4 substrate	+	0.6228	62.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8339	83.39%
CYP3A4 inhibition	-	0.8500	85.00%
CYP2C9 inhibition	-	0.9229	92.29%
CYP2C19 inhibition	-	0.8890	88.90%
CYP2D6 inhibition	-	0.9556	95.56%
CYP1A2 inhibition	-	0.5192	51.92%
CYP2C8 inhibition	-	0.8127	81.27%
CYP inhibitory promiscuity	-	0.9809	98.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6648	66.48%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.7635	76.35%
Skin irritation	-	0.6618	66.18%
Skin corrosion	-	0.8668	86.68%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3642	36.42%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8306	83.06%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6741	67.41%
Acute Oral Toxicity (c)	IV	0.5169	51.69%
Estrogen receptor binding	+	0.6526	65.26%
Androgen receptor binding	+	0.5484	54.84%
Thyroid receptor binding	+	0.5615	56.15%
Glucocorticoid receptor binding	-	0.6445	64.45%
Aromatase binding	-	0.5360	53.60%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9021	90.21%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9725	97.25%

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	96.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.47%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.22%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.68%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.01%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.96%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.58%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.92%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.66%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54583335
• LOTUS: LTS0200228
• wikiData: Q27136179