[3-Methylidene-2-oxo-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5a-yl]methyl 3-methylbut-2-enoate

Details

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Internal ID 5a86b6ef-0b38-4d92-a590-9a20b424f1e1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Xanthanolides
IUPAC Name [3-methylidene-2-oxo-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5a-yl]methyl 3-methylbut-2-enoate
SMILES (Canonical) CC(=CC(=O)OCC12CC3C(CC1C2CCC(=O)C)C(=C)C(=O)O3)C
SMILES (Isomeric) CC(=CC(=O)OCC12CC3C(CC1C2CCC(=O)C)C(=C)C(=O)O3)C
InChI InChI=1S/C20H26O5/c1-11(2)7-18(22)24-10-20-9-17-14(13(4)19(23)25-17)8-16(20)15(20)6-5-12(3)21/h7,14-17H,4-6,8-10H2,1-3H3
InChI Key BVDZDKUCCDLFCY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26O5
Molecular Weight 346.40 g/mol
Exact Mass 346.17802393 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 2.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Methylidene-2-oxo-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5a-yl]methyl 3-methylbut-2-enoate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.80% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.42% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.88% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 92.36% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.82% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.46% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.45% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 86.34% 83.82%
CHEMBL2996 Q05655 Protein kinase C delta 85.37% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.79% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.58% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.15% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.73% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.30% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.02% 97.14%

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.
Geigeria ornativa

Cross-Links

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PubChem 14414302
LOTUS LTS0032767
wikiData Q104946472