8-Hydroperoxy-5,8-dimethyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-9-ene

Details

• Internal ID: 23f2cbbb-81c2-4369-9659-de3b28becfc4
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 8-hydroperoxy-5,8-dimethyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-9-ene
• SMILES (Canonical): CC(C)C1CCC2(C13C=CC(C(C2)OO3)(C)OO)C
• SMILES (Isomeric): CC(C)C1CCC2(C13C=CC(C(C2)OO3)(C)OO)C
• InChI: InChI=1S/C15H24O4/c1-10(2)11-5-6-13(3)9-12-14(4,18-16)7-8-15(11,13)19-17-12/h7-8,10-12,16H,5-6,9H2,1-4H3
• InChI Key: JLNUZDBKJOMHRX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9343	93.43%
Caco-2	+	0.8824	88.24%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5065	50.65%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9157	91.57%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6564	65.64%
BSEP inhibitior	-	0.9305	93.05%
P-glycoprotein inhibitior	-	0.8906	89.06%
P-glycoprotein substrate	-	0.7323	73.23%
CYP3A4 substrate	+	0.6092	60.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7518	75.18%
CYP3A4 inhibition	-	0.9504	95.04%
CYP2C9 inhibition	-	0.8343	83.43%
CYP2C19 inhibition	-	0.7876	78.76%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	-	0.6223	62.23%
CYP2C8 inhibition	-	0.8132	81.32%
CYP inhibitory promiscuity	-	0.9400	94.00%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6218	62.18%
Eye corrosion	-	0.9694	96.94%
Eye irritation	-	0.9029	90.29%
Skin irritation	-	0.6567	65.67%
Skin corrosion	-	0.8944	89.44%
Ames mutagenesis	+	0.5102	51.02%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5558	55.58%
skin sensitisation	-	0.7784	77.84%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5152	51.52%
Acute Oral Toxicity (c)	III	0.4730	47.30%
Estrogen receptor binding	+	0.7052	70.52%
Androgen receptor binding	+	0.6232	62.32%
Thyroid receptor binding	+	0.6972	69.72%
Glucocorticoid receptor binding	+	0.6057	60.57%
Aromatase binding	-	0.5129	51.29%
PPAR gamma	+	0.5861	58.61%
Honey bee toxicity	-	0.8232	82.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8666	86.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.94%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.81%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.63%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.64%	85.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.93%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.60%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.52%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	80.92%	94.75%
CHEMBL2581	P07339	Cathepsin D	80.16%	98.95%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 74041632
• LOTUS: LTS0026690
• wikiData: Q105130946