[(1S,2R,3R,4S,7S,8S,10E,12R,13S,14R,16R,17R)-2,12,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
| Internal ID | 7f75fa83-441c-41c5-af82-78c5121067bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3R,4S,7S,8S,10E,12R,13S,14R,16R,17R)-2,12,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h8-9,13,18-24,35H,1,10-11H2,2-7H3/b9-8+/t13-,18-,19-,20-,21+,22-,23-,24-,26-,27-,28+/m1/s1 |
| InChI Key | SOPGXGVLWJRPKF-YPMVWFEUSA-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 | 1.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,7S,8S,10E,12R,13S,14R,16R,17R)-2,12,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/02a35020-8327-11ee-87bc-7d209583687c.jpg "2D Structure of [(1S,2R,3R,4S,7S,8S,10E,12R,13S,14R,16R,17R)-2,12,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-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 | 97.59% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.18% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.86% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.48% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.90% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.60% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.36% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.51% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.20% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.53% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.06% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.02% | 97.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.87% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.50% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.84% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.18% | 96.77% |
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 | 162926315 |
| LOTUS | LTS0103387 |
| wikiData | Q105257086 |