(10,14-Diacetyloxy-3,17,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl) acetate
| Internal ID | db935557-db3a-4bb5-8a44-37107ce9a417 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (10,14-diacetyloxy-3,17,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(C3C(C4C(C3(C1OC(=O)C)C)C(C=C5C4(C(C(=O)O5)(C)O)C)(C)O)O)C(C(=O)C6C2(C(C7C(C6)O7)OC(=O)C)C)O |
| SMILES (Isomeric) | CC(=O)OC1C2C(C3C(C4C(C3(C1OC(=O)C)C)C(C=C5C4(C(C(=O)O5)(C)O)C)(C)O)O)C(C(=O)C6C2(C(C7C(C6)O7)OC(=O)C)C)O |
| InChI | InChI=1S/C34H44O14/c1-11(35)44-25-19-17(22(39)21(38)14-9-15-24(47-15)27(31(14,19)5)45-12(2)36)18-23(40)20-26(32(18,6)28(25)46-13(3)37)30(4,42)10-16-33(20,7)34(8,43)29(41)48-16/h10,14-15,17-20,22-28,39-40,42-43H,9H2,1-8H3 |
| InChI Key | FOVNVDZCIHCZDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H44O14 |
| Molecular Weight | 676.70 g/mol |
| Exact Mass | 676.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (10,14-Diacetyloxy-3,17,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/25a152d0-85a6-11ee-b873-dd592ee48184.jpg "2D Structure of (10,14-Diacetyloxy-3,17,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.49% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.54% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.32% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.26% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.35% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.74% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.42% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.61% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.42% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.00% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.75% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.76% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.72% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.60% | 94.33% |
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.
| Tacca plantaginea |
| PubChem | 162880179 |
| LOTUS | LTS0085727 |
| wikiData | Q104998983 |