[2,7,9-Triacetyloxy-13-chloro-12-(iodomethyl)-8,17-dimethyl-16-oxospiro[15,18-dioxatetracyclo[10.5.1.01,14.03,8]octadecane-4,2'-oxirane]-5-yl] 3-methylbutanoate
| Internal ID | 93638f55-25d1-4bde-9156-451dfaad4ff3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [2,7,9-triacetyloxy-13-chloro-12-(iodomethyl)-8,17-dimethyl-16-oxospiro[15,18-dioxatetracyclo[10.5.1.01,14.03,8]octadecane-4,2'-oxirane]-5-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42ClIO12/c1-14(2)10-22(37)43-21-11-20(41-17(5)35)28(7)19(40-16(4)34)8-9-29(12-33)24(32)26-31(45-29,15(3)27(38)44-26)25(42-18(6)36)23(28)30(21)13-39-30/h14-15,19-21,23-26H,8-13H2,1-7H3 |
| InChI Key | MMKVPTYBNWIWFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42ClIO12 |
| Molecular Weight | 769.00 g/mol |
| Exact Mass | 768.14095 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [2,7,9-Triacetyloxy-13-chloro-12-(iodomethyl)-8,17-dimethyl-16-oxospiro[15,18-dioxatetracyclo[10.5.1.01,14.03,8]octadecane-4,2'-oxirane]-5-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9a26d180-85b3-11ee-ab01-f93225eb7da5.jpg "2D Structure of [2,7,9-Triacetyloxy-13-chloro-12-(iodomethyl)-8,17-dimethyl-16-oxospiro[15,18-dioxatetracyclo[10.5.1.01,14.03,8]octadecane-4,2'-oxirane]-5-yl] 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.91% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.22% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.43% | 97.79% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.04% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.29% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.54% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.13% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.05% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.76% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.16% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.02% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.90% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.75% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.71% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.59% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.15% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.09% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.03% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.94% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.81% | 96.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.64% | 98.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.34% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.09% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.76% | 95.71% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.40% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.29% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75953113 |
| LOTUS | LTS0069172 |
| wikiData | Q105167852 |