Taccalonolide Aa
| Internal ID | bb3a82f4-6c23-4dcd-abf9-c907d1e6f165 |
| 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)-3,10,13,14-tetraacetyloxy-5,22-dihydroxy-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-25-yl] acetate |
| SMILES (Canonical) | CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(C7C(O7)CC6(C(=O)C5OC(=O)C)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]3OC(=O)C)[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]5OC(=O)C)O)OC(=O)C)C)C)([C@](C(=O)O2)(C)O)C |
| InChI | InChI=1S/C38H48O16/c1-13-11-20-35(8,37(10,46)33(45)54-20)25-22(13)34(7)23(28(25)49-15(3)40)21-24(29(50-16(4)41)31(34)51-17(5)42)36(9)32(52-18(6)43)26-19(53-26)12-38(36,47)30(44)27(21)48-14(2)39/h11,13,19,21-29,31-32,46-47H,12H2,1-10H3/t13-,19+,21+,22+,23-,24-,25+,26+,27-,28-,29+,31+,32+,34-,35+,36+,37-,38+/m1/s1 |
| InChI Key | XDBCKYNLFHSOPR-LKTKDFSHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48O16 |
| Molecular Weight | 760.80 g/mol |
| Exact Mass | 760.29423544 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 1.50 |
| CHEMBL1821845 |
| 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 | 99.45% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.54% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.41% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.11% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.06% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.86% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.73% | 90.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.65% | 92.51% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.52% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.14% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.04% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.10% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.63% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.61% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.15% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.68% | 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.
| Anthriscus sylvestris |
| Tacca chantrieri |
| PubChem | 53474112 |
| NPASS | NPC169818 |
| ChEMBL | CHEMBL1821845 |