[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate
| Internal ID | 516f4f39-2609-4624-ac01-401e7d0010a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C(CC(C3(C)O)OC(=O)C)OC(=O)C)(C(C=CC(=C2)COC(=O)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@]([C@H](C[C@H]([C@@]3(C)O)OC(=O)C)OC(=O)C)([C@H](/C=C\C(=C2)\COC(=O)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C30H40O14/c1-14-27(36)44-24-11-20(13-39-15(2)31)9-10-21(40-16(3)32)28(7)22(41-17(4)33)12-23(42-18(5)34)29(8,37)25(28)26(30(14,24)38)43-19(6)35/h9-11,14,21-26,37-38H,12-13H2,1-8H3/b10-9-,20-11+/t14-,21-,22-,23+,24-,25+,26-,28-,29+,30-/m0/s1 |
| InChI Key | HTVWHCFKRMSRQO-DRUGDJOUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O14 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 624.24180595 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7f9a7e10-860b-11ee-8276-5dc65c3ef279.jpg "2D Structure of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.56% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.85% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.81% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.85% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.74% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.87% | 97.28% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.33% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.67% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.40% | 99.23% |
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 | 21585464 |
| LOTUS | LTS0075486 |
| wikiData | Q105033642 |