(6,9-Dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) 2-methylbutanoate
Internal ID | 5f10fc54-2ff0-4d2d-a016-2ddb9bf8ddab |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
IUPAC Name | (6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) 2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1CC(C2(CCC3C(C2C1(C)O)OC(=O)C3=C)C)O |
SMILES (Isomeric) | CCC(C)C(=O)OC1CC(C2(CCC3C(C2C1(C)O)OC(=O)C3=C)C)O |
InChI | InChI=1S/C20H30O6/c1-6-10(2)17(22)25-14-9-13(21)19(4)8-7-12-11(3)18(23)26-15(12)16(19)20(14,5)24/h10,12-16,21,24H,3,6-9H2,1-2,4-5H3 |
InChI Key | RDUFWRJKBOIRBE-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H30O6 |
Molecular Weight | 366.40 g/mol |
Exact Mass | 366.20423867 g/mol |
Topological Polar Surface Area (TPSA) | 93.10 Ų |
XlogP | 2.40 |
There are no found synonyms. |
![2D Structure of (6,9-Dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) 2-methylbutanoate 2D Structure of (6,9-Dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/38461540-8653-11ee-81e8-0b3b4f9e07e7.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 99.00% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.55% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.02% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.92% | 97.79% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.73% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
CHEMBL299 | P17252 | Protein kinase C alpha | 91.32% | 98.03% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.16% | 95.93% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.03% | 92.62% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.56% | 90.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.31% | 99.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.71% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.49% | 89.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.09% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.84% | 96.47% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.66% | 82.69% |
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.
To see more specific details click the taxa you are interested in.
Bishopanthus soliceps |
PubChem | 162878833 |
LOTUS | LTS0096234 |
wikiData | Q105234476 |