Myrothecisin B
| Internal ID | 5c262bcc-6bee-4767-ba9b-faf2274ee8b7 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | [(2R,3R,4aS,5R,6R,8aS)-5'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate |
| SMILES (Canonical) | CC1CCC2C(C(C(CC2(C13CC4=C(O3)C=C(C(=C4O)C=O)CO)C)O)OC(=O)C)(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(O3)C=C(C(=C4O)C=O)CO)(C[C@H]([C@@H](C2(C)C)OC(=O)C)O)C |
| InChI | InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(31-14(2)28)18(29)10-24(20,5)25(13)9-16-19(32-25)8-15(11-26)17(12-27)21(16)30/h8,12-13,18,20,22,26,29-30H,6-7,9-11H2,1-5H3/t13-,18-,20+,22+,24+,25-/m1/s1 |
| InChI Key | NBHMHKSBJDGUEU-WNSSRZBCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.60 |
| 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 | 99.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.19% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.95% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.54% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.90% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.47% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.43% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.81% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.58% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.55% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.28% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.97% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.93% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.52% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.17% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.65% | 91.49% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.09% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.96% | 91.71% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.52% | 98.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.72% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.51% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.18% | 99.17% |
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 | 139590747 |
| LOTUS | LTS0088183 |
| wikiData | Q105176784 |