Chrysanthemic acid

Details

• Internal ID: 1a11350d-d7af-4740-989b-224e5ae5df61
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
• SMILES (Canonical): CC(=CC1C(C1(C)C)C(=O)O)C
• SMILES (Isomeric): CC(=CC1C(C1(C)C)C(=O)O)C
• InChI: InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)
• InChI Key: XLOPRKKSAJMMEW-UHFFFAOYSA-N
• Popularity: 201 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.40

Synonyms

• 10453-89-1
• Chrysanthemumic acid
• Chrysanthemummonocarboxylic acid
• NSC 11779
• D,L-cis,trans-Chrysanthemic acid
• CCRIS 2496
• 3-Isobutenyl-2,2-dimethylcyclopropanecarboxylic acid
• 2-(1-Isobutenyl)-3,3-dimethylcyclopropanecarboxylic acid
• EINECS 233-941-2
• 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid
• BRN 2043418
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-
• AI3-20453
• CHEBI:3680
• UNII-774IH300I2
• 2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-
• 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid
• NSC11779
• MFCD00057698
• 2-09-00-00047 (Beilstein Handbook Reference)
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-
• trans-(+/-)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid
• EINECS 225-067-5
• Chrysamthemic acid
• Chrysanthemumsaeure
• BRN 2043419
• Pyrethrin metabolite
• Chrysanthemic acid (cis/trans=1:10)
• Spectrum_001622
• SpecPlus_000441
• 4-09-00-00169 (Beilstein Handbook Reference)
• Spectrum2_001682
• Spectrum3_001926
• Spectrum4_001755
• Spectrum5_000610
• 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)Cyclopropanecarboxylic acid
• DL-CHRYSANTHEMIC ACID
• SCHEMBL62874
• BSPBio_003526
• KBioGR_002230
• KBioSS_002102
• DivK1c_006537
• SPECTRUM1504800
• SPBio_001604
• (.+-.)-Chrysanthemumic acid
• DL-cis/trans-Chrysanthemic acid
• (.+/-.)-Chrysanthemumic acid
• (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid
• CHEMBL1437285
• Cis-(+-)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid
• NIOSH/GZ1275000
• KBio1_001481
• KBio2_002102
• KBio2_004670
• KBio2_007238
• KBio3_002752
• DTXSID30871866
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1R-trans)-
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, cis-(.+.)-
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-,(1R,3R)-()-
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-,cis-(.+.)-
• 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
• CCG-38773
• NSC-11779
• STL182755
• 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid
• AKOS001204877
• AKOS016042366
• 774IH300I2
• SDCCGMLS-0066800.P001
• NCGC00094564-01
• NCGC00094564-02
• NCGC00094564-03
• AS-16143
• LS-58668
• LS-58669
• NCI60_000424
• WLN: L3TJ A1 A1 BVQ C1UY1&1
• HY-114502
• CS-0063329
• FT-0657800
• FT-0705410
• GZ12750000
• EN300-24002
• F74781
• A800997
• SR-05000002402
• SR-05000002402-1
• W-108810
• BRD-A52893269-001-02-4
• BRD-A52893269-001-03-2
• Z166667648
• 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylicacid
• Cyclopropanecarboxylic acid,2-dimethyl-3-(2-methylpropenyl)-
• 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylicacid
• 3- (2-methyl-1-propenyl) -2, 2-dimethylcyclopropanecarboxylic acid
• 3-(2-methyl-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid
• 3-(2-methylprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid
• Cyclopropanecarboxylic acid,2-dimethyl-3-(2-methyl-1-propenyl)-
• Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, DL-cis/trans-

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.96%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.32%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.94%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	83.19%	90.17%

Plants that contains it

• Crocus sativus
• Tanacetum cinerariifolium

Cross-Links

• PubChem: 2743
• NPASS: NPC67367
• ChEMBL: CHEMBL1437285
• LOTUS: LTS0092348
• wikiData: Q56122646