Purpuride B
| Internal ID | a4095ee6-b460-406c-aefb-a65c02eae1e8 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(4R,5aS,9S,9aS)-4-methoxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate |
| SMILES (Canonical) | CC(C)C(C(=O)OC1CCC(C2C1(C3=C(C(C2)OC)C(=O)OC3)C)(C)C)NC(=O)C |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)O[C@H]1CCC([C@H]2[C@]1(C3=C([C@@H](C2)OC)C(=O)OC3)C)(C)C)NC(=O)C |
| InChI | InChI=1S/C23H35NO6/c1-12(2)19(24-13(3)25)21(27)30-17-8-9-22(4,5)16-10-15(28-7)18-14(23(16,17)6)11-29-20(18)26/h12,15-17,19H,8-11H2,1-7H3,(H,24,25)/t15-,16+,17+,19+,23-/m1/s1 |
| InChI Key | LXAPSVSKXGPKKY-UTJZJXFBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H35NO6 |
| Molecular Weight | 421.50 g/mol |
| Exact Mass | 421.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 2.80 |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.71% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.62% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.60% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.22% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.52% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.08% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.02% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.00% | 89.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.86% | 94.66% |
| CHEMBL5028 | O14672 | ADAM10 | 86.79% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.62% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.59% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.62% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.19% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.07% | 91.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.29% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.72% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.20% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.07% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.03% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.23% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.14% | 95.50% |
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 | 73427013 |
| LOTUS | LTS0123695 |
| wikiData | Q77385507 |