Methyl 2,12,14,16-tetraacetyloxy-3-hydroxy-10-(3-hydroxybutanoyloxy)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate
| Internal ID | 74acff90-41ea-40d4-8ba0-f4a566d26e74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 2,12,14,16-tetraacetyloxy-3-hydroxy-10-(3-hydroxybutanoyloxy)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate |
| SMILES (Canonical) | CC1C(CC(C2(C1C(C3(C(C(=O)OC3C=C(C(CC2OC(=O)C)OC(=O)CC(C)O)C(=O)OC)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1C(CC(C2(C1C(C3(C(C(=O)OC3C=C(C(CC2OC(=O)C)OC(=O)CC(C)O)C(=O)OC)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C33H46O16/c1-14(34)10-27(39)48-23-13-25(46-19(6)37)32(8)24(45-18(5)36)12-22(44-17(4)35)15(2)28(32)29(47-20(7)38)33(42)16(3)30(40)49-26(33)11-21(23)31(41)43-9/h11,14-16,22-26,28-29,34,42H,10,12-13H2,1-9H3 |
| InChI Key | NLVDFRXIQXRBLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H46O16 |
| Molecular Weight | 698.70 g/mol |
| Exact Mass | 698.27858538 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of Methyl 2,12,14,16-tetraacetyloxy-3-hydroxy-10-(3-hydroxybutanoyloxy)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/923e2160-85bd-11ee-a896-f9dadb848d8c.jpg "2D Structure of Methyl 2,12,14,16-tetraacetyloxy-3-hydroxy-10-(3-hydroxybutanoyloxy)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.86% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.15% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.69% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.64% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.06% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.44% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.29% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.71% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.56% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.64% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.62% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.57% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.51% | 96.90% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.23% | 82.50% |
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 | 73837559 |
| LOTUS | LTS0053407 |
| wikiData | Q105181591 |