(E)-3-[2,4-dihydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

Details

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Internal ID 5294c29e-327b-4100-bcc7-67bab8e542a4
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids
IUPAC Name (E)-3-[2,4-dihydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILES (Canonical) CC(=CCC1=CC(=C(C(=C1O)CC=C(C)CO)O)C=CC(=O)O)C
SMILES (Isomeric) CC(=CCC1=CC(=C(C(=C1O)C/C=C(\C)/CO)O)/C=C/C(=O)O)C
InChI InChI=1S/C19H24O5/c1-12(2)4-6-14-10-15(7-9-17(21)22)19(24)16(18(14)23)8-5-13(3)11-20/h4-5,7,9-10,20,23-24H,6,8,11H2,1-3H3,(H,21,22)/b9-7+,13-5+
InChI Key LJEOUEJSKJJZGU-UERWBXDNSA-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) 98.00 Ų
XlogP 3.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-3-[2,4-dihydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.99% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.64% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.67% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.29% 90.17%
CHEMBL1951 P21397 Monoamine oxidase A 88.26% 91.49%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.24% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 86.41% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.16% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.95% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.92% 91.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.38% 96.09%
CHEMBL3194 P02766 Transthyretin 81.33% 90.71%

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.
Artemisia monosperma

Cross-Links

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PubChem 11267570
LOTUS LTS0179047
wikiData Q105152518