[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate
| Internal ID | 43421f27-bce7-4b53-af32-c784da76b24c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38O8/c1-7-18(2)13-14-30(6)19(3)15-26(38-27(35)22-11-9-8-10-12-22)31-24(16-23(34)17-25(30)31)28(36-20(4)32)39-29(31)37-21(5)33/h7-13,16,19,23,25-26,28-29,34H,1,14-15,17H2,2-6H3/b18-13+/t19-,23+,25+,26-,28-,29-,30+,31-/m0/s1 |
| InChI Key | VGCCUPIWJIILLU-HACPLIHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O8 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2701ec60-856c-11ee-a461-db41e4ec8fe2.jpg "2D Structure of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.61% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.32% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.60% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.21% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 84.45% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.71% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.52% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.63% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.44% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.92% | 97.79% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.45% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.22% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.00% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 80.98% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.83% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.45% | 90.24% |
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 | 163191297 |
| LOTUS | LTS0049411 |
| wikiData | Q105285715 |