[1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] undecanoate
| Internal ID | 95b3a185-8f26-4c8f-8a0d-77f03a8d854b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] undecanoate |
| SMILES (Canonical) | CCCCCCCCCCC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C |
| SMILES (Isomeric) | CCCCCCCCCCC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C |
| InChI | InChI=1S/C35H54O8/c1-8-10-11-12-13-14-15-16-17-31(39)42-27-21-28-32(40-25(5)36)43-33(41-26(6)37)35(28)29(22-27)34(7,19-18-23(3)9-2)24(4)20-30(35)38/h9,21,24,27,29-30,32-33,38H,2-3,8,10-20,22H2,1,4-7H3 |
| InChI Key | NSRJOBXEETVEAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O8 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 8.60 |
| There are no found synonyms. |
![2D Structure of [1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] undecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/68781490-85dc-11ee-b970-cd6166d32918.jpg "2D Structure of [1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] undecanoate")
| 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 | 98.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.71% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.90% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.87% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.05% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.87% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.98% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.28% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.50% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.26% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.90% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.88% | 85.94% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.62% | 80.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.31% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.36% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.00% | 97.25% |
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 tremula |
| PubChem | 162877195 |
| LOTUS | LTS0143882 |
| wikiData | Q105185206 |