Acetic acid 3-methyl-5-[(R)-3,3-dimethyloxiranyl]-2-pentenyl ester

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	a74535b0-7c33-4b0c-9fd2-d54afa1cdcd4
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name	[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILES (Canonical)	CC(=CCOC(=O)C)CCC1C(O1)(C)C
SMILES (Isomeric)	C/C(=C\COC(=O)C)/CC[C@@H]1C(O1)(C)C
InChI	InChI=1S/C12H20O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h7,11H,5-6,8H2,1-4H3/b9-7+/t11-/m1/s1
InChI Key	ICJOOVLSDYCSCJ-MXMFLMJRSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₂₀O₃
Molecular Weight	212.28 g/mol
Exact Mass	212.14124450 g/mol
Topological Polar Surface Area (TPSA)	38.80 Å²
XlogP	2.20
Atomic LogP (AlogP)	2.45
H-Bond Acceptor	3
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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Acetic acid 3-methyl-5-[(R)-3,3-dimethyloxiranyl]-2-pentenyl ester

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.7219	72.19%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7992	79.92%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9126	91.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.6700	67.00%
P-glycoprotein inhibitior	-	0.9674	96.74%
P-glycoprotein substrate	-	0.9499	94.99%
CYP3A4 substrate	+	0.5079	50.79%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8710	87.10%
CYP3A4 inhibition	-	0.8606	86.06%
CYP2C9 inhibition	-	0.6223	62.23%
CYP2C19 inhibition	-	0.6119	61.19%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	-	0.5421	54.21%
CYP2C8 inhibition	-	0.8722	87.22%
CYP inhibitory promiscuity	-	0.6922	69.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7228	72.28%
Carcinogenicity (trinary)	Non-required	0.5186	51.86%
Eye corrosion	-	0.9305	93.05%
Eye irritation	+	0.7219	72.19%
Skin irritation	-	0.6321	63.21%
Skin corrosion	-	0.9746	97.46%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6582	65.82%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5765	57.65%
skin sensitisation	+	0.7172	71.72%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6836	68.36%
Acute Oral Toxicity (c)	IV	0.5581	55.81%
Estrogen receptor binding	-	0.7628	76.28%
Androgen receptor binding	-	0.6507	65.07%
Thyroid receptor binding	-	0.7938	79.38%
Glucocorticoid receptor binding	-	0.6951	69.51%
Aromatase binding	-	0.8159	81.59%
PPAR gamma	-	0.6440	64.40%
Honey bee toxicity	-	0.8210	82.10%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7055	70.55%
Fish aquatic toxicity	+	0.9778	97.78%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	96.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.91%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.10%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.93%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	85.37%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.70%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.68%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.97%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.45%	95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Nephelium ramboutan-ake