[(1S,3S,5S,6aR,7S,8S,10R,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] (E)-3-phenylprop-2-enoate
| Internal ID | 46092fe3-a955-4ad9-8a7b-83c068ecf52f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3S,5S,6aR,7S,8S,10R,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] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H40O8/c1-7-20(2)15-16-32(6)21(3)17-28(40-29(37)14-13-24-11-9-8-10-12-24)33-26(18-25(36)19-27(32)33)30(38-22(4)34)41-31(33)39-23(5)35/h7-15,18,21,25,27-28,30-31,36H,1,16-17,19H2,2-6H3/b14-13+,20-15+/t21-,25+,27+,28+,30+,31+,32-,33-/m0/s1 |
| InChI Key | YPXOUSATDOVBBH-YEUOXLKWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H40O8 |
| Molecular Weight | 564.70 g/mol |
| Exact Mass | 564.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5S,6aR,7S,8S,10R,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] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/5cb41e60-8580-11ee-8ebf-876187f4ed49.jpg "2D Structure of [(1S,3S,5S,6aR,7S,8S,10R,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] (E)-3-phenylprop-2-enoate")
| 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 | 98.66% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.02% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.94% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.43% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.19% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.38% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 86.12% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.52% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.31% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.62% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.93% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.83% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.74% | 90.17% |
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 obliqua |
| PubChem | 14527006 |
| LOTUS | LTS0182708 |
| wikiData | Q105352047 |