[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-9-(chloromethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] acetate
| Internal ID | 4927fc87-4159-4769-b46a-371ac2f6ae46 |
| 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,17R)-2,12,16-triacetyloxy-9-(chloromethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35ClO12/c1-13-25(34)41-22-9-18(11-29)7-8-19(37-14(2)30)26(6)20(38-15(3)31)10-21(39-16(4)32)27(12-36-27)23(26)24(28(13,22)35)40-17(5)33/h7-9,13,19-24,35H,10-12H2,1-6H3/b8-7-,18-9+/t13-,19-,20-,21+,22-,23+,24-,26-,27+,28-/m0/s1 |
| InChI Key | FFGRAYURRHQEIL-AKENMOJNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35ClO12 |
| Molecular Weight | 599.00 g/mol |
| Exact Mass | 598.1817042 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-9-(chloromethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ebfba900-8365-11ee-9e45-3f0b32ee56f2.jpg "2D Structure of [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12,16-triacetyloxy-9-(chloromethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.62% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.06% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.37% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.81% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.14% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.06% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.73% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.63% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.43% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.56% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.10% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.60% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.13% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.08% | 97.28% |
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.
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| There are no matching plants. |
| PubChem | 16756051 |
| LOTUS | LTS0219949 |
| wikiData | Q104994447 |