(3,4a,5-Trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate

Details

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Internal ID 4194fc23-2974-471c-906e-181fefdaedf9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
IUPAC Name (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C2=C(C(=O)C3C1(C(CCC3)C)C)OC=C2C
SMILES (Isomeric) CCC(C)C(=O)OC1C2=C(C(=O)C3C1(C(CCC3)C)C)OC=C2C
InChI InChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h10-11,13-14,18H,6-9H2,1-5H3
InChI Key CMCOPWASESUDRF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O4
Molecular Weight 332.40 g/mol
Exact Mass 332.19875937 g/mol
Topological Polar Surface Area (TPSA) 56.50 Ų
XlogP 5.00

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-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-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 96.02% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.91% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.45% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.69% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.08% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.11% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.16% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 88.34% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 87.98% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.07% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.74% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.71% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.71% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.37% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.91% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.57% 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.
Jacobaea auricula
Roldana aschenborniana

Cross-Links

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PubChem 14287046
LOTUS LTS0225847
wikiData Q104964327