(3,4a,5-Trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbutanoate

Details

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Internal ID f5df1558-6243-4408-860a-89ff94702519
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
IUPAC Name (3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbutanoate
SMILES (Canonical) CC1CCC=C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)CC(C)C)C
SMILES (Isomeric) CC1CCC=C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)CC(C)C)C
InChI InChI=1S/C20H26O4/c1-11(2)9-15(21)24-19-16-12(3)10-23-18(16)17(22)14-8-6-7-13(4)20(14,19)5/h8,10-11,13,19H,6-7,9H2,1-5H3
InChI Key FWENKENVKHNNFP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26O4
Molecular Weight 330.40 g/mol
Exact Mass 330.18310931 g/mol
Topological Polar Surface Area (TPSA) 56.50 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbutanoate

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
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.47% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.53% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.05% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.53% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.59% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 84.08% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.83% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.17% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.07% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.91% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.40% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.03% 94.80%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.30% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 81.19% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.01% 93.56%

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.
Dendrophorbium balsapampae
Roldana aschenborniana
Senecio macrotis

Cross-Links

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PubChem 14287052
LOTUS LTS0164114
wikiData Q105003196