Prenyl acetate

Details

• Internal ID: 586051a2-559a-4318-91c8-a9f873fed0c7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 3-methylbut-2-enyl acetate
• InChI: InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
• InChI Key: XXIKYCPRDXIMQM-UHFFFAOYSA-N
• Popularity: 77 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 128.17 g/mol
• Exact Mass: 128.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 1191-16-8
• 3,3-Dimethylallyl acetate
• 3-Methyl-2-butenyl acetate
• 3-Methylbut-2-en-1-yl acetate
• Isopent-2-enyl acetate
• 3-methylbut-2-enyl acetate
• Dimethylallyl acetate
• isopentenyl acetate
• 2-BUTEN-1-OL, 3-METHYL-, ACETATE
• 3-Methyl-2-buten-1-ol, acetate
• 2-Buten-1-ol, 3-methyl-, 1-acetate
• 3,3-dimethyl allyl acetate
• 3-methyl-2-buten-1-yl acetate
• I7KOV03HGS
• 1-acetoxy-3-methyl-2-butene
• 3-methyl, but-2-enyl acetate
• DTXSID9047128
• 3-Methyl-but-2-en-1-yl acetate
• MFCD00036569
• acetic acid 3-methylbut-2-enyl ester
• .gamma.,.gamma.-Dimethylallyl acetate
• EINECS 214-730-4
• UNII-I7KOV03HGS
• BRN 1746265
• 3-methyl-2-buten-1-ol acetate
• gamma-Dimethylallylacetate
• Acetic Acid Prenyl Ester
• EC 214-730-4
• 3-methylbut-2-enyl ethanoate
• 4-02-00-00185 (Beilstein Handbook Reference)
• PRENYL ACETATE [FHFI]
• SCHEMBL113776
• CHEMBL3560443
• DTXCID7027128
• FEMA NO. 4202
• CHEBI:173486
• Prenyl acetate, analytical standard
• BAA19116
• Tox21_302724
• 3-METHYL-1-ACETOXY-2-BUTENE
• Acetic Acid 3-Methyl-2-butenyl Ester
• AKOS015900797
• CS-W011131
• NCGC00256829-01
• BS-19491
• Prenyl acetate, >=98%, stabilized, FG
• SY015929
• CAS-1191-16-8
• A1148
• FT-0692219
• E75927
• EN300-7018035
• A804203
• Prenyl acetate stabilized with 0.1% alpha-tocopherol
• Q27280549
• 3-Methyl-2-buten-1-yl acetate, 3-Methyl-2-butenyl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.6976	69.76%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7013	70.13%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9596	95.96%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8583	85.83%
P-glycoprotein inhibitior	-	0.9870	98.70%
P-glycoprotein substrate	-	0.9906	99.06%
CYP3A4 substrate	-	0.6777	67.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8845	88.45%
CYP3A4 inhibition	-	0.9740	97.40%
CYP2C9 inhibition	-	0.9225	92.25%
CYP2C19 inhibition	-	0.8989	89.89%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.8513	85.13%
CYP2C8 inhibition	-	0.9880	98.80%
CYP inhibitory promiscuity	-	0.7011	70.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5557	55.57%
Carcinogenicity (trinary)	Non-required	0.5984	59.84%
Eye corrosion	+	0.9028	90.28%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8930	89.30%
Skin corrosion	-	0.8196	81.96%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7814	78.14%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.6586	65.86%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.8044	80.44%
Acute Oral Toxicity (c)	III	0.8170	81.70%
Estrogen receptor binding	-	0.9541	95.41%
Androgen receptor binding	-	0.9070	90.70%
Thyroid receptor binding	-	0.9394	93.94%
Glucocorticoid receptor binding	-	0.9152	91.52%
Aromatase binding	-	0.8859	88.59%
PPAR gamma	-	0.9310	93.10%
Honey bee toxicity	-	0.9182	91.82%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.8655	86.55%
Fish aquatic toxicity	+	0.9267	92.67%

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	91.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.91%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.24%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.75%	99.17%

Plants that contains it

• Pandanus tectorius

Cross-Links

• PubChem: 14489
• LOTUS: LTS0075301
• wikiData: Q27280549