[(1R,2S,3S,4R,7S,8R,9S,11S,13S,14R,17R)-2,9-diacetyloxy-13-chloro-11-hydroxy-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 | c8b1eca7-099a-423a-96b4-7c25d3689eba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3S,4R,7S,8R,9S,11S,13S,14R,17R)-2,9-diacetyloxy-13-chloro-11-hydroxy-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) | CC1C(=O)OC2C13C(C4C(C(CCC45CO5)OC(=O)C)(C(CC(O3)(C(=C)C2Cl)O)OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]2[C@]13[C@H]([C@@H]4[C@]([C@H](CC[C@]45CO5)OC(=O)C)([C@H](C[C@](O3)(C(=C)[C@@H]2Cl)O)OC(=O)C)C)OC(=O)C |
| InChI | InChI=1S/C26H33ClO11/c1-11-18(27)20-26(12(2)22(31)37-20)21(36-15(5)30)19-23(6,17(35-14(4)29)9-25(11,32)38-26)16(34-13(3)28)7-8-24(19)10-33-24/h12,16-21,32H,1,7-10H2,2-6H3/t12-,16-,17-,18-,19+,20-,21-,23+,24-,25-,26-/m0/s1 |
| InChI Key | MTXDFWIKFUYZCA-DJGHAWJLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H33ClO11 |
| Molecular Weight | 557.00 g/mol |
| Exact Mass | 556.1711396 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4R,7S,8R,9S,11S,13S,14R,17R)-2,9-diacetyloxy-13-chloro-11-hydroxy-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/2023/11/4a0ca2f0-848b-11ee-9762-cfc27bfffee1.jpg "2D Structure of [(1R,2S,3S,4R,7S,8R,9S,11S,13S,14R,17R)-2,9-diacetyloxy-13-chloro-11-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.24% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.20% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.26% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.24% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.23% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.90% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.02% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.64% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.61% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.45% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.21% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.21% | 97.28% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.68% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.64% | 93.03% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.08% | 94.42% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.97% | 92.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.45% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.36% | 98.75% |
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 | 16086645 |
| LOTUS | LTS0206306 |
| wikiData | Q105171942 |