[3-(1-Hydroperoxy-2-methylprop-2-enyl)-2,2-dimethylcyclopropyl]methyl acetate

Details

• Internal ID: 82e55278-4dc2-4129-97f0-e185a2fd8354
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: [3-(1-hydroperoxy-2-methylprop-2-enyl)-2,2-dimethylcyclopropyl]methyl acetate
• InChI: InChI=1S/C12H20O4/c1-7(2)11(16-14)10-9(12(10,4)5)6-15-8(3)13/h9-11,14H,1,6H2,2-5H3
• InChI Key: CEQHLAVWIQXFHI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9576	95.76%
Caco-2	-	0.5839	58.39%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7604	76.04%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9562	95.62%
P-glycoprotein inhibitior	-	0.8956	89.56%
P-glycoprotein substrate	-	0.9175	91.75%
CYP3A4 substrate	-	0.5079	50.79%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.8865	88.65%
CYP3A4 inhibition	-	0.6753	67.53%
CYP2C9 inhibition	-	0.7800	78.00%
CYP2C19 inhibition	-	0.7140	71.40%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.7668	76.68%
CYP2C8 inhibition	-	0.8852	88.52%
CYP inhibitory promiscuity	-	0.7917	79.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5977	59.77%
Carcinogenicity (trinary)	Non-required	0.6457	64.57%
Eye corrosion	-	0.8964	89.64%
Eye irritation	+	0.6999	69.99%
Skin irritation	-	0.5573	55.73%
Skin corrosion	-	0.9316	93.16%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6118	61.18%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5713	57.13%
skin sensitisation	+	0.6744	67.44%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6123	61.23%
Acute Oral Toxicity (c)	III	0.5191	51.91%
Estrogen receptor binding	-	0.4874	48.74%
Androgen receptor binding	-	0.6950	69.50%
Thyroid receptor binding	-	0.5778	57.78%
Glucocorticoid receptor binding	-	0.8153	81.53%
Aromatase binding	-	0.7653	76.53%
PPAR gamma	-	0.7612	76.12%
Honey bee toxicity	-	0.7186	71.86%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.9847	98.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.13%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.95%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.81%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.43%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.47%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	84.15%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.23%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.51%	82.69%

Plants that contains it

• Achillea nobilis

Cross-Links

• PubChem: 163063606
• LOTUS: LTS0256961
• wikiData: Q104955942