[(3aS,4aR,5R,6R,8aR,9S,9aS)-9-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-3a,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-6-yl] (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate
| Internal ID | 3a1a8ac9-b5a7-4607-bba5-3365d6409555 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(3aS,4aR,5R,6R,8aR,9S,9aS)-9-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-3a,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-6-yl] (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate |
| SMILES (Canonical) | CCCCCC=CC(=CC=CC(=O)OC1CCC2C(C3(C(CC2(C1C)C)C(=C)CO3)OC)O)C |
| SMILES (Isomeric) | CCCCC/C=C/C(=C/C=C/C(=O)O[C@@H]1CC[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]2([C@H]1C)C)C(=C)CO3)OC)O)/C |
| InChI | InChI=1S/C29H44O5/c1-7-8-9-10-11-13-20(2)14-12-15-26(30)34-25-17-16-23-27(31)29(32-6)24(21(3)19-33-29)18-28(23,5)22(25)4/h11-15,22-25,27,31H,3,7-10,16-19H2,1-2,4-6H3/b13-11+,15-12+,20-14+/t22-,23-,24-,25+,27-,28+,29-/m0/s1 |
| InChI Key | FJVZPYDTFJWBQD-QCLVDHRXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O5 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of [(3aS,4aR,5R,6R,8aR,9S,9aS)-9-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-3a,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-6-yl] (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/b7c4a830-861c-11ee-9540-0f5f7927a737.jpg "2D Structure of [(3aS,4aR,5R,6R,8aR,9S,9aS)-9-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-3a,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-6-yl] (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.24% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.24% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.26% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.84% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.56% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.58% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.47% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.92% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.38% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.95% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.15% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.09% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.08% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.70% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.55% | 97.79% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.69% | 97.28% |
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.
| Senecio speciosus |
| PubChem | 162931611 |
| LOTUS | LTS0086946 |
| wikiData | Q104996362 |