Taccalonolide Ab
| Internal ID | b564a34e-58aa-42e6-ad25-1dd211e3411e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(1S,2S,3R,5R,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14-diacetyloxy-3,5,22,25-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) | CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(C7C(O7)CC6(C(=O)C5O)O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C |
| SMILES (Isomeric) | C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@]6([C@H]([C@@H]7[C@@H](O7)C[C@@]6(C(=O)[C@@H]5O)O)OC(=O)C)C)C)([C@](C(=O)O2)(C)O)C |
| InChI | InChI=1S/C34H44O14/c1-11-9-16-31(6,33(8,42)29(41)48-16)21-18(11)30(5)19(23(21)39)17-20(25(44-12(2)35)27(30)45-13(3)36)32(7)28(46-14(4)37)24-15(47-24)10-34(32,43)26(40)22(17)38/h9,11,15,17-25,27-28,38-39,42-43H,10H2,1-8H3/t11-,15+,17+,18+,19-,20-,21+,22-,23-,24+,25+,27+,28+,30-,31+,32+,33-,34+/m1/s1 |
| InChI Key | RBNQHZWCHFIXOW-UUXMOSEOSA-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 | 0.30 |
| CHEMBL1821846 |
| 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 | 99.85% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.72% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.51% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.89% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.33% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.55% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.91% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.97% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.94% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.18% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.18% | 92.51% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.39% | 89.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.23% | 92.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.17% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.05% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.01% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.83% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.80% | 94.73% |
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 chantrieri |
| PubChem | 53474203 |
| NPASS | NPC43252 |
| ChEMBL | CHEMBL1821846 |