[4-(3-Methoxy-3-oxoprop-1-enyl)-2-(3-methylbut-2-enyl)phenyl] 3-hydroxybutanoate

Details

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Internal ID f5ed11df-59b7-4e0e-bc7f-b6a58ba3e57f
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
IUPAC Name [4-(3-methoxy-3-oxoprop-1-enyl)-2-(3-methylbut-2-enyl)phenyl] 3-hydroxybutanoate
SMILES (Canonical) CC(CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OC)CC=C(C)C)O
SMILES (Isomeric) CC(CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OC)CC=C(C)C)O
InChI InChI=1S/C19H24O5/c1-13(2)5-8-16-12-15(7-10-18(21)23-4)6-9-17(16)24-19(22)11-14(3)20/h5-7,9-10,12,14,20H,8,11H2,1-4H3
InChI Key GFMRQLQKMGDZBA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H24O5
Molecular Weight 332.40 g/mol
Exact Mass 332.16237386 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 3.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-(3-Methoxy-3-oxoprop-1-enyl)-2-(3-methylbut-2-enyl)phenyl] 3-hydroxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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

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
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.77% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.71% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.90% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.21% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.80% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.51% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.51% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 90.36% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 89.04% 94.73%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.95% 89.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.67% 89.62%
CHEMBL4208 P20618 Proteasome component C5 85.44% 90.00%
CHEMBL4040 P28482 MAP kinase ERK2 84.26% 83.82%
CHEMBL2535 P11166 Glucose transporter 84.08% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.38% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.80% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 81.28% 90.20%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.23% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.69% 89.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.09% 100.00%

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.
Ozothamnus diosmifolius

Cross-Links

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PubChem 163028221
LOTUS LTS0123414
wikiData Q105007645