[(1S,2S,4R,5S,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22R,23S,25R)-10,14-diacetyloxy-4,22,25-trihydroxy-11,15,17,22,23-pentamethyl-3,21-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 | d21da874-7f8b-4d95-b530-218a065be58d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(1S,2S,4R,5S,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22R,23S,25R)-10,14-diacetyloxy-4,22,25-trihydroxy-11,15,17,22,23-pentamethyl-3,21-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-23,25-29,38,40,42H,10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22?,23-,25-,26+,27+,28+,29+,31+,32-,33+,34+/m1/s1 |
| InChI Key | HLKOGABKYAJUAW-XSKLFUIZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H44O13 |
| Molecular Weight | 660.70 g/mol |
| Exact Mass | 660.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4R,5S,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22R,23S,25R)-10,14-diacetyloxy-4,22,25-trihydroxy-11,15,17,22,23-pentamethyl-3,21-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/2023/11/39cea370-8405-11ee-8edf-6b50d09c50ef.jpg "2D Structure of [(1S,2S,4R,5S,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22R,23S,25R)-10,14-diacetyloxy-4,22,25-trihydroxy-11,15,17,22,23-pentamethyl-3,21-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.49% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.98% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.69% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.23% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.06% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.82% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.80% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.02% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.62% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.05% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.90% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.14% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.35% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.64% | 92.50% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.12% | 86.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.68% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.67% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
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.
| Tacca plantaginea |
| PubChem | 102066518 |
| LOTUS | LTS0076763 |
| wikiData | Q105030188 |