Taccalonolide Z
| Internal ID | fda3666c-0803-4214-bde7-b36ffa2888ea |
| 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)-10,13,14-triacetyloxy-3,5,22-trihydroxy-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)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]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]5O)O)OC(=O)C)C)C)([C@](C(=O)O2)(C)O)C |
| InChI | InChI=1S/C36H46O15/c1-12-10-18-33(7,35(9,44)31(43)51-18)23-20(12)32(6)21(26(23)46-13(2)37)19-22(27(47-14(3)38)29(32)48-15(4)39)34(8)30(49-16(5)40)25-17(50-25)11-36(34,45)28(42)24(19)41/h10,12,17,19-27,29-30,41,44-45H,11H2,1-9H3/t12-,17+,19+,20+,21-,22-,23+,24-,25+,26-,27+,29+,30+,32-,33+,34+,35-,36+/m1/s1 |
| InChI Key | FRPXJZJHOHOZJI-WVYQLPQSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46O15 |
| Molecular Weight | 718.70 g/mol |
| Exact Mass | 718.28367076 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 0.90 |
| CHEMBL1821844 |
| 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 | 99.92% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.94% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.48% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.44% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.14% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.06% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.00% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.46% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.06% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.64% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.32% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.13% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.59% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 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 | 53474111 |
| NPASS | NPC135038 |
| ChEMBL | CHEMBL1821844 |