[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate
| Internal ID | 966e476d-57f9-4870-aaf4-07d53f3ca3b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H54O10/c1-9-11-12-13-14-15-16-17-30(41)45-31-23(4)35(8,19-18-22(3)10-2)29-21-27(40)20-28-33(43-25(6)38)46-34(44-26(7)39)36(28,29)32(31)42-24(5)37/h10,18,20,23,27,29,31-34,40H,2,9,11-17,19,21H2,1,3-8H3/b22-18-/t23-,27+,29+,31-,32+,33+,34-,35-,36-/m1/s1 |
| InChI Key | CNNXOEYBWDNYRL-NPEXCWITSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H54O10 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate](https://plantaedb.com/storage/docs/compounds/2023/11/eaaed8d0-855f-11ee-b72d-53e38300970c.jpg "2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate")
| 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 | 99.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.80% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.97% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.47% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.44% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.70% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.79% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.37% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.58% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.84% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.53% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.83% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.62% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.73% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.87% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.02% | 93.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.77% | 93.04% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.92% | 97.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.71% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.67% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.11% | 97.09% |
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.
| Casearia sylvestris |
| PubChem | 163029865 |
| LOTUS | LTS0122472 |
| wikiData | Q104966135 |