Chrysanthemyl 2-acetoxy-3-methylbutanoate

Details

• Internal ID: 7f70dadb-dfe2-4522-859d-451c7ccd93a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetyloxy-3-methylbutanoate
• InChI: InChI=1S/C17H28O4/c1-10(2)8-13-14(17(13,6)7)9-20-16(19)15(11(3)4)21-12(5)18/h8,11,13-15H,9H2,1-7H3
• InChI Key: YMCDBSZZHMEBJJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• YMCDBSZZHMEBJJ-UHFFFAOYSA-N
• chrysanthemyl 2-acetoxy-3-methylbutanoate
• [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-acetoxy-3-methylbutanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	-	0.5268	52.68%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8205	82.05%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9324	93.24%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9479	94.79%
P-glycoprotein inhibitior	-	0.5979	59.79%
P-glycoprotein substrate	-	0.8852	88.52%
CYP3A4 substrate	+	0.5489	54.89%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.8909	89.09%
CYP3A4 inhibition	-	0.8401	84.01%
CYP2C9 inhibition	-	0.7621	76.21%
CYP2C19 inhibition	-	0.6507	65.07%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.6903	69.03%
CYP2C8 inhibition	-	0.8947	89.47%
CYP inhibitory promiscuity	-	0.5937	59.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5967	59.67%
Carcinogenicity (trinary)	Non-required	0.5974	59.74%
Eye corrosion	-	0.9182	91.82%
Eye irritation	+	0.5286	52.86%
Skin irritation	-	0.6382	63.82%
Skin corrosion	-	0.9795	97.95%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5502	55.02%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6093	60.93%
skin sensitisation	+	0.8496	84.96%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5517	55.17%
Acute Oral Toxicity (c)	III	0.4970	49.70%
Estrogen receptor binding	+	0.8722	87.22%
Androgen receptor binding	-	0.5994	59.94%
Thyroid receptor binding	-	0.5199	51.99%
Glucocorticoid receptor binding	-	0.5961	59.61%
Aromatase binding	-	0.6642	66.42%
PPAR gamma	-	0.7182	71.82%
Honey bee toxicity	-	0.4677	46.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9768	97.68%

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	97.41%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.09%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	87.79%	90.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.59%	98.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.94%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.29%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.68%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	84.40%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	81.83%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.42%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	80.62%	91.19%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.39%	92.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.06%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45112181
• LOTUS: LTS0063459
• wikiData: Q105350453