Isobutyl angelate

Details

• Internal ID: 9253505e-2e18-45a6-a5e7-2d3c4b0eb02e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-methylpropyl (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-
• InChI Key: XDEGQMQKHFPBEW-YVMONPNESA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.22 g/mol
• Exact Mass: 156.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 7779-81-9
• Angelic Acid Isobutyl Ester
• 2-Methylpropyl angelate
• 2-methylpropyl (Z)-2-methylbut-2-enoate
• Angelic acid, isobutyl ester
• FEMA No. 2180
• Isobutyl cis-2-methyl-2-butenoate
• (Z)-isobutyl 2-methylbut-2-enoate
• 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, (2Z)-
• 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, (Z)-
• 7OR98SJS39
• 2-Methylpropyl 2-methyl-2-butenoate, (Z)-
• Crotonic acid, 2-methyl-, isobutyl ester, (Z)-
• 2-methylpropyl (2Z)-2-methylbut-2-enoate
• iso-Butyl tiglate
• UNII-7OR98SJS39
• Isobutyl 2-methylisocrotonate
• Isobutyl 2-methylcrotonoate, (Z)-
• EINECS 231-941-7
• SCHEMBL873046
• Isobutyl 2-methyl-2-butenoate
• ISOBUTYL ANGELATE [FHFI]
• ISOBUTYL ANGELATE [INCI]
• FEMA 2180
• DTXSID40884422
• CHEBI:171755
• XDEGQMQKHFPBEW-YVMONPNESA-N
• Isobutyl (Z)-2-Methyl-2-butenoate
• LMFA07010916
• MFCD00063646
• Isobutyl (2Z)-2-methyl-2-butenoate
• AKOS025295741
• 2-Methylisocrotonic Acid Isobutyl Ester
• BS-23581
• A1127
• CS-0207485
• (Z)-2-Methyl-2-butenoic Acid Isobutyl Ester
• 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester
• Q27268651
• ETHYL(2Z)-[3-(2-BROMOETHYL)-4-OXO-1,3-THIAZOLIDIN-2-YLIDENE]ACETATE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8077	80.77%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6164	61.64%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9293	92.93%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6569	65.69%
P-glycoprotein inhibitior	-	0.9720	97.20%
P-glycoprotein substrate	-	0.9722	97.22%
CYP3A4 substrate	-	0.6422	64.22%
CYP2C9 substrate	-	0.5773	57.73%
CYP2D6 substrate	-	0.9009	90.09%
CYP3A4 inhibition	-	0.9619	96.19%
CYP2C9 inhibition	-	0.9085	90.85%
CYP2C19 inhibition	-	0.9107	91.07%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.8544	85.44%
CYP2C8 inhibition	-	0.9926	99.26%
CYP inhibitory promiscuity	-	0.6854	68.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5457	54.57%
Carcinogenicity (trinary)	Warning	0.4812	48.12%
Eye corrosion	+	0.8710	87.10%
Eye irritation	+	0.8577	85.77%
Skin irritation	+	0.7844	78.44%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6549	65.49%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.8665	86.65%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5401	54.01%
Acute Oral Toxicity (c)	IV	0.4951	49.51%
Estrogen receptor binding	-	0.9496	94.96%
Androgen receptor binding	-	0.8402	84.02%
Thyroid receptor binding	-	0.8867	88.67%
Glucocorticoid receptor binding	-	0.9099	90.99%
Aromatase binding	-	0.8685	86.85%
PPAR gamma	-	0.9501	95.01%
Honey bee toxicity	-	0.8594	85.94%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9356	93.56%

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	94.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.03%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.16%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.59%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.77%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	83.11%	90.17%
CHEMBL2885	P07451	Carbonic anhydrase III	82.28%	87.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.00%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.10%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.79%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.23%	96.00%

Plants that contains it

• Chamaemelum nobile

Cross-Links

• PubChem: 5367807
• LOTUS: LTS0029545
• wikiData: Q27268651