[5-acetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-4-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
| Internal ID | c5c30380-a319-49c5-9234-3a22b78d363b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [5-acetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-4-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate |
| SMILES (Canonical) | CCOC1CC2CC(OC2O1)C3(C(CC(C4(C3CCCC4(CO)O)COC(=O)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CCOC1CC2CC(OC2O1)C3(C(CC(C4(C3CCCC4(CO)O)COC(=O)C)OC(=O)C)C)C |
| InChI | InChI=1S/C26H42O9/c1-6-31-22-12-18-11-20(34-23(18)35-22)24(5)15(2)10-21(33-17(4)29)26(14-32-16(3)28)19(24)8-7-9-25(26,30)13-27/h15,18-23,27,30H,6-14H2,1-5H3 |
| InChI Key | SNBKLZSUDKLRJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O9 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [5-acetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-4-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f6ece920-85be-11ee-9c79-5b0987b7dc4f.jpg "2D Structure of [5-acetyloxy-8-(5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-4-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.17% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.58% | 89.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.07% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.00% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.54% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.29% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.24% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.87% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.99% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.44% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.70% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.68% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.89% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.89% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.69% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.05% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.94% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.79% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.58% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.00% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.43% | 92.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.36% | 96.77% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.04% | 100.00% |
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.
| Clerodendrum brachyanthum |
| PubChem | 14543116 |
| LOTUS | LTS0187547 |
| wikiData | Q105256308 |