9-(Hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene

Details

• Internal ID: 35eb4dcc-b9e5-4c4d-9e06-813ad32ccea6
• Taxonomy: Organic oxygen compounds > Organic hydroperoxides
• IUPAC Name: 9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene
• InChI: InChI=1S/C15H24O3/c1-14(2)11-6-7-15(3)13(18-15)5-4-10(9-17-16)8-12(11)14/h8,11-13,16H,4-7,9H2,1-3H3
• InChI Key: WMKOXLOLBDIFPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 42.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 3
• 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	+	0.9783	97.83%
Caco-2	+	0.8518	85.18%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4694	46.94%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9575	95.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6804	68.04%
P-glycoprotein inhibitior	-	0.8277	82.77%
P-glycoprotein substrate	-	0.8484	84.84%
CYP3A4 substrate	+	0.6094	60.94%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7465	74.65%
CYP3A4 inhibition	-	0.6943	69.43%
CYP2C9 inhibition	-	0.5686	56.86%
CYP2C19 inhibition	-	0.5877	58.77%
CYP2D6 inhibition	-	0.8939	89.39%
CYP1A2 inhibition	-	0.6229	62.29%
CYP2C8 inhibition	+	0.4798	47.98%
CYP inhibitory promiscuity	-	0.7619	76.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6252	62.52%
Eye corrosion	-	0.9411	94.11%
Eye irritation	-	0.9068	90.68%
Skin irritation	-	0.6501	65.01%
Skin corrosion	-	0.9173	91.73%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3984	39.84%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5172	51.72%
skin sensitisation	+	0.5496	54.96%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7094	70.94%
Acute Oral Toxicity (c)	III	0.6323	63.23%
Estrogen receptor binding	+	0.6124	61.24%
Androgen receptor binding	-	0.5893	58.93%
Thyroid receptor binding	+	0.5761	57.61%
Glucocorticoid receptor binding	+	0.7283	72.83%
Aromatase binding	+	0.5221	52.21%
PPAR gamma	-	0.6268	62.68%
Honey bee toxicity	-	0.8577	85.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8702	87.02%

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	98.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.60%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.24%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.10%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.84%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.70%	97.09%
CHEMBL4208	P20618	Proteasome component C5	86.42%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.85%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.47%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.35%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72733384
• LOTUS: LTS0175057
• wikiData: Q105308635