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

Details

Top
Internal ID 317fe20c-d347-415f-aa23-a854f6a3195f
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-methylbut-3-enoate
SMILES (Canonical) CC1CCCC2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C=C)C
SMILES (Isomeric) CC1CCCC2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C=C)C
InChI InChI=1S/C20H26O4/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/h6,10-11,13-14,18H,1,7-9H2,2-5H3
InChI Key BTOWBGAONBSYQM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H26O4
Molecular Weight 330.40 g/mol
Exact Mass 330.18310931 g/mol
Topological Polar Surface Area (TPSA) 56.50 Ų
XlogP 4.90

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-3-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 97.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.12% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.43% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.10% 83.82%
CHEMBL2581 P07339 Cathepsin D 90.65% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.42% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.14% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.98% 96.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.89% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.08% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.66% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.58% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.85% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 84.72% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 82.53% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.43% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.04% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 81.48% 91.49%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.37% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.32% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.07% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.44% 96.77%

Plants that contains it

Top
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.
Roldana aschenborniana

Cross-Links

Top
PubChem 14287044
LOTUS LTS0075343
wikiData Q104945783