[(1R,2S,3S,4R,5R,7S,8R,9R,10R,11R,13S,14R,17R)-2,5,9-triacetyloxy-13-chloro-10-iodo-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate
| Internal ID | 2da78aa7-c6c9-446d-9d9c-136ba6cf37a2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3S,4R,5R,7S,8R,9R,10R,11R,13S,14R,17R)-2,5,9-triacetyloxy-13-chloro-10-iodo-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34ClIO12/c1-10-18(29)22-28(11(2)25(35)41-22)24(40-15(6)34)21-26(7,23(39-14(5)33)19(30)20(10)42-28)16(37-12(3)31)8-17(38-13(4)32)27(21)9-36-27/h11,16-24H,1,8-9H2,2-7H3/t11-,16-,17+,18-,19+,20+,21+,22-,23-,24-,26-,27+,28-/m0/s1 |
| InChI Key | HJTDPRMQIQJYEC-JMNHMDEOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34ClIO12 |
| Molecular Weight | 724.90 g/mol |
| Exact Mass | 724.07835 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4R,5R,7S,8R,9R,10R,11R,13S,14R,17R)-2,5,9-triacetyloxy-13-chloro-10-iodo-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4ab77bf0-8360-11ee-a972-07ee5b2e7418.jpg "2D Structure of [(1R,2S,3S,4R,5R,7S,8R,9R,10R,11R,13S,14R,17R)-2,5,9-triacetyloxy-13-chloro-10-iodo-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-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 | 96.57% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.23% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.73% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.08% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.62% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.04% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.98% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.83% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.21% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.72% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.24% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.18% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.15% | 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.
| There are no matching plants. |
| PubChem | 52916782 |
| LOTUS | LTS0190253 |
| wikiData | Q105029437 |