10-Hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane

Details

• Internal ID: 2ff66b15-a161-43ed-a20d-4cb52aad84e4
• Taxonomy: Organic oxygen compounds > Organic hydroperoxides
• IUPAC Name: 10-hydroperoxy-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[9.1.0.04,6]dodecane
• SMILES (Canonical): CC1(C2C1C(C(=C)CCC3C(O3)(CC2)C)OO)C
• SMILES (Isomeric): CC1(C2C1C(C(=C)CCC3C(O3)(CC2)C)OO)C
• InChI: InChI=1S/C15H24O3/c1-9-5-6-11-15(4,17-11)8-7-10-12(13(9)18-16)14(10,2)3/h10-13,16H,1,5-8H2,2-4H3
• InChI Key: GATBZZIYPNKFMJ-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: 2.40
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9742	97.42%
Caco-2	+	0.7169	71.69%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4906	49.06%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9262	92.62%
P-glycoprotein inhibitior	-	0.8342	83.42%
P-glycoprotein substrate	-	0.8754	87.54%
CYP3A4 substrate	+	0.6120	61.20%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7465	74.65%
CYP3A4 inhibition	-	0.5092	50.92%
CYP2C9 inhibition	-	0.6074	60.74%
CYP2C19 inhibition	-	0.5434	54.34%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	+	0.5695	56.95%
CYP2C8 inhibition	-	0.6534	65.34%
CYP inhibitory promiscuity	-	0.8322	83.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7143	71.43%
Carcinogenicity (trinary)	Non-required	0.6103	61.03%
Eye corrosion	-	0.9650	96.50%
Eye irritation	-	0.8920	89.20%
Skin irritation	-	0.5780	57.80%
Skin corrosion	-	0.9136	91.36%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4551	45.51%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5286	52.86%
skin sensitisation	-	0.5577	55.77%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6151	61.51%
Acute Oral Toxicity (c)	III	0.6228	62.28%
Estrogen receptor binding	-	0.4904	49.04%
Androgen receptor binding	-	0.5117	51.17%
Thyroid receptor binding	+	0.5790	57.90%
Glucocorticoid receptor binding	+	0.6165	61.65%
Aromatase binding	+	0.5223	52.23%
PPAR gamma	-	0.7281	72.81%
Honey bee toxicity	-	0.8099	80.99%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9743	97.43%

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	92.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.93%	91.11%
CHEMBL233	P35372	Mu opioid receptor	88.74%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.28%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.30%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.99%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.13%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.76%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.00%	92.94%
CHEMBL1871	P10275	Androgen Receptor	82.53%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14606999
• LOTUS: LTS0259948
• wikiData: Q105005626