[1,3-Diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-hydroxyoctanoate
| Internal ID | 630e10c6-4a1e-4f93-b026-a064c2666825 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-hydroxyoctanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O9/c1-8-10-11-12-23(35)18-28(37)40-27-15-20(4)31(7,14-13-19(3)9-2)26-17-24(36)16-25-29(38-21(5)33)41-30(32(25,26)27)39-22(6)34/h9,13,16,20,23-24,26-27,29-30,35-36H,2,8,10-12,14-15,17-18H2,1,3-7H3 |
| InChI Key | WKZFEHGQLZENOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O9 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [1,3-Diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-hydroxyoctanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1aea2d60-83b4-11ee-b8aa-1f9fc9757469.jpg "2D Structure of [1,3-Diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 3-hydroxyoctanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.76% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.28% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.73% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.12% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.37% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.31% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.16% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.52% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.48% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.75% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.77% | 92.86% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.73% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.78% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.56% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.36% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.05% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.23% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.65% | 82.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.22% | 94.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.17% | 97.29% |
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 | 162864672 |
| LOTUS | LTS0072808 |
| wikiData | Q105307809 |