Pentacecilide B
| Internal ID | fd6b69d4-a051-4458-87d9-0877227911d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,6S,14S,17R,20R,22S)-20-acetyl-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione |
| SMILES (Canonical) | CC1CC2=C(C(=CC3=C2CC4C(O3)(CCC5C4(CC(C(=O)C5(C)C)C(=O)C)C)C)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@H]1CC2=C(C(=CC3=C2C[C@H]4[C@@](O3)(CC[C@@H]5[C@@]4(C[C@@H](C(=O)C5(C)C)C(=O)C)C)C)O)C(=O)O1 |
| InChI | InChI=1S/C27H34O6/c1-13-9-16-15-10-21-26(5)12-17(14(2)28)23(30)25(3,4)20(26)7-8-27(21,6)33-19(15)11-18(29)22(16)24(31)32-13/h11,13,17,20-21,29H,7-10,12H2,1-6H3/t13-,17+,20-,21+,26-,27-/m0/s1 |
| InChI Key | DPIJZZQCJNEDHA-STOMMNNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O6 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.77% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.29% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.54% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.13% | 93.40% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.04% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.58% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.46% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.28% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.26% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.06% | 92.94% |
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.
| There are no matching plants. |
| PubChem | 139584906 |
| LOTUS | LTS0127914 |
| wikiData | Q77377816 |