[13-Acetyloxy-5,18-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate
| Internal ID | 38390f07-fc27-417a-9077-9f93b1b856cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [13-acetyloxy-5,18-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(CC1)(C(C3C4(C2(C(=O)OC4)O)C(CC5C3(CO5)OC(=O)C)O)OC(=O)C6=CC=CC=C6)C(C)(C)O |
| SMILES (Isomeric) | CC1=C2C(CC1)(C(C3C4(C2(C(=O)OC4)O)C(CC5C3(CO5)OC(=O)C)O)OC(=O)C6=CC=CC=C6)C(C)(C)O |
| InChI | InChI=1S/C29H34O10/c1-15-10-11-26(25(3,4)34)20(15)29(35)24(33)37-13-27(29)18(31)12-19-28(14-36-19,39-16(2)30)21(27)22(26)38-23(32)17-8-6-5-7-9-17/h5-9,18-19,21-22,31,34-35H,10-14H2,1-4H3 |
| InChI Key | MBFIOFDQFUMPRF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O10 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [13-Acetyloxy-5,18-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a4453820-8406-11ee-bb70-991eb594a69b.jpg "2D Structure of [13-Acetyloxy-5,18-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.45% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.53% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.65% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.49% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 91.22% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.90% | 97.79% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.92% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.53% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.44% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.35% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.05% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.82% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.48% | 93.04% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.84% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.25% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.25% | 85.14% |
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.
| Taxus sumatrana |
| PubChem | 56678034 |
| LOTUS | LTS0133940 |
| wikiData | Q105160699 |