[(1S,3R,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-5-(2-methylpropanoyloxy)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate
| Internal ID | 9e2568c9-dec1-440c-84e7-197d3551a288 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-5-(2-methylpropanoyloxy)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H44O9/c1-9-21(4)15-16-34(8)22(5)17-29(43-31(39)25-13-11-10-12-14-25)35-27(18-26(19-28(34)35)42-30(38)20(2)3)32(40-23(6)36)44-33(35)41-24(7)37/h9-15,18,20,22,26,28-29,32-33H,1,16-17,19H2,2-8H3/b21-15+/t22-,26+,28+,29+,32-,33+,34-,35-/m0/s1 |
| InChI Key | RWCTWOLYVLGFFZ-DIQWNWMYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H44O9 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-5-(2-methylpropanoyloxy)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/267d3170-8677-11ee-8bf8-19d855f2f280.jpg "2D Structure of [(1S,3R,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-5-(2-methylpropanoyloxy)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.28% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.62% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.02% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.37% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.12% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.71% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 85.54% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.48% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.33% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.01% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.78% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.34% | 83.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.16% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.06% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.93% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.26% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.11% | 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.
| Casearia bicolor |
| PubChem | 163185682 |
| LOTUS | LTS0228721 |
| wikiData | Q105246446 |