[(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-[(2R)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
| Internal ID | 667cefb3-9c71-4de6-be39-2d371e6cac7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-[(2R)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CC(C(=C)C=C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C[C@H](C(=C)C=C)O |
| InChI | InChI=1S/C29H42O9/c1-9-15(3)22(32)14-28(8)17(5)11-24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)12-20(13-23(28)29)37-25(34)16(4)10-2/h9,12,16-17,20,22-24,26-27,32-33H,1,3,10-11,13-14H2,2,4-8H3/t16-,17+,20+,22-,23-,24-,26-,27+,28+,29+/m1/s1 |
| InChI Key | FVXRSGIAXHNGNZ-OTACHQFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-[(2R)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6354fe00-8564-11ee-bf82-ffb8071621ac.jpg "2D Structure of [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-[(2R)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate")
| 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 | 98.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.95% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.69% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.12% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.01% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.71% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.76% | 89.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.59% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.13% | 97.14% |
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.
| There are no matching plants. |
| PubChem | 162935060 |
| LOTUS | LTS0057638 |
| wikiData | Q105002956 |