Ethyl chrysanthemate

Details

• Internal ID: 42af4c2f-d1d8-42c4-b706-b2fdb3da07b5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
• SMILES (Canonical): CCOC(=O)C1C(C1(C)C)C=C(C)C
• SMILES (Isomeric): CCOC(=O)C1C(C1(C)C)C=C(C)C
• InChI: InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3
• InChI Key: VIMXTGUGWLAOFZ-UHFFFAOYSA-N
• Popularity: 26 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10

Synonyms

• 97-41-6
• Ethyl chrysanthemumate
• chrysanthemic acid, ethyl ester
• Ethylchrysanthemate
• ethyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
• Ethyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate
• Chrysanthemic acid ethyl ester
• CYCLOPROPANECARBOXYLIC ACID, 2,2-DIMETHYL-3-(2-METHYL-1-PROPENYL)-, ETHYL ESTER
• CCRIS 2498
• Ethyl 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropane-1-carboxylate
• EINECS 202-579-7
• NSC 10819
• BRN 2045740
• ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
• AI3-31012
• 2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid ethyl ester
• MFCD00001304
• Ethyl 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate
• Chrysanthemummonocarboxylic acid, ethyl ester
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ethyl ester
• 4-09-00-00170 (Beilstein Handbook Reference)
• ethyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
• Rhinolure
• 2,2-Dimethyl-3-(2-Methylpropenyl)-Cyclopropanecarboxylicaciethylester
• ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
• Spectrum2_001791
• Spectrum3_001169
• Spectrum4_001797
• Spectrum5_000473
• Primary ethyl chrysanthemat
• Ethyl chrysanthemate, 95%
• chrysanthemic acidethyl ester
• BSPBio_002757
• KBioGR_002376
• SPECTRUM310019
• SCHEMBL294267
• SPBio_001741
• CHEMBL1596099
• DTXSID2052651
• Ethyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate #
• KBio3_002257
• HY-N7100
• NSC10819
• AC2285
• BBL027333
• CCG-38439
• NSC-10819
• s5349
• STL372805
• AKOS000120244
• AKOS016890706
• CS-W010588
• SDCCGMLS-0066640.P001
• NCGC00095865-01
• NCGC00095865-02
• LS-58698
• SY033015
• Chrysanthemum-monocarboxlic acid ethyl ester
• Chrysanthemylmonocarboxylic Acid Ethyl Ester
• D2112
• FT-0623808
• EN300-20374
• A845710
• SR-05000002438
• Chrysanthemummonocarboxylic acid, ethyl ester (6CI)
• SR-05000002438-1
• W-100108
• Z104477916
• ethyl-2,2-dimethyl-3-(2-methylpropenyl)cyclopropancarboxylat
• Cyclopropanecarboxylic acid,2-dimethyl-3-(2-methylpropenyl)-, ethyl ester
• ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
• 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropane Carboxylic Acid Ethyl Ester
• 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropane-1-carboxylic Acid Ethyl Ester
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, ethyl ester
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-,ethyl ester
• Cyclopropanecarboxylic acid,2-dimethyl-3-(2-methyl-1-propenyl)-, ethyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	35481.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.77%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.96%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.33%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.23%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.30%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	82.25%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.43%	99.17%

Plants that contains it

• Artemisia annua
• Artemisia carvifolia

Cross-Links

• PubChem: 7334
• NPASS: NPC252860
• ChEMBL: CHEMBL1596099
• LOTUS: LTS0140626
• wikiData: Q72473877