methyl (3E,3aS,5aR,6R,7R,9aR,9bR)-7-acetyloxy-3a,6,9a-trimethyl-3-[(3E,5E,7E)-6-methyl-9-oxonona-3,5,7-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
| Internal ID | 6957b808-975e-4cc2-8be9-a490f72d2cca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (3E,3aS,5aR,6R,7R,9aR,9bR)-7-acetyloxy-3a,6,9a-trimethyl-3-[(3E,5E,7E)-6-methyl-9-oxonona-3,5,7-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O6/c1-19(11-9-17-31)10-8-12-20(2)26-22(33)18-24-28(4)16-14-25(36-21(3)32)30(6,27(34)35-7)23(28)13-15-29(24,26)5/h8-12,17,23-25H,13-16,18H2,1-7H3/b11-9+,12-8+,19-10+,26-20-/t23-,24-,25-,28+,29+,30-/m1/s1 |
| InChI Key | XCWQDUIKQDWONL-UOGCPOJYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of methyl (3E,3aS,5aR,6R,7R,9aR,9bR)-7-acetyloxy-3a,6,9a-trimethyl-3-[(3E,5E,7E)-6-methyl-9-oxonona-3,5,7-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/34e486d0-86c8-11ee-9b94-35a1d617cf8a.jpg "2D Structure of methyl (3E,3aS,5aR,6R,7R,9aR,9bR)-7-acetyloxy-3a,6,9a-trimethyl-3-[(3E,5E,7E)-6-methyl-9-oxonona-3,5,7-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.13% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.79% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.39% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.08% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.56% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.95% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.67% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.50% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.89% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.88% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.12% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.01% | 91.03% |
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.
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| There are no matching plants. |
| PubChem | 44583714 |
| LOTUS | LTS0079514 |
| wikiData | Q105325488 |