Smardaesidin E, (rel)-
| Internal ID | a63cac94-78cc-4fae-a671-4c493df01dc9 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,2R,4S,5R,8S,9S,10S)-5-ethenyl-2,4,8-trihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-en-15-one |
| SMILES (Canonical) | CC1(CCCC23C1C(C(C4=CC(C(CC42O)O)(C)C=C)O)OC3=O)C |
| SMILES (Isomeric) | C[C@]1(C=C2[C@@H]([C@@H]3[C@@H]4[C@@]([C@]2(C[C@@H]1O)O)(CCCC4(C)C)C(=O)O3)O)C=C |
| InChI | InChI=1S/C20H28O5/c1-5-18(4)9-11-13(22)14-15-17(2,3)7-6-8-19(15,16(23)25-14)20(11,24)10-12(18)21/h5,9,12-15,21-22,24H,1,6-8,10H2,2-4H3/t12-,13-,14+,15-,18+,19-,20+/m0/s1 |
| InChI Key | GMBCLCQVLOXAGM-JFNPQPDZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.60 |
| Smardaesidin E |
| CHEBI:69491 |
| Q27137829 |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.89% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.61% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.52% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.75% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.36% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.81% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.30% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.10% | 93.00% |
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.
| Ceratodon purpureus |
| PubChem | 56599464 |
| LOTUS | LTS0004232 |
| wikiData | Q27137829 |