CID 163097016
| Internal ID | debf2c50-ef73-4c50-8448-f05dba7ef0a5 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | |
| SMILES (Canonical) | CC1CC2C3C(C14CCC5(O4)COC=C5)(CCC(=O)C3(C(=O)O2)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@H]3[C@@]([C@@]14CC[C@]5(O4)COC=C5)(CCC(=O)[C@@]3(C(=O)O2)C)C |
| InChI | InChI=1S/C20H26O5/c1-12-10-13-15-17(2,5-4-14(21)18(15,3)16(22)24-13)20(12)7-6-19(25-20)8-9-23-11-19/h8-9,12-13,15H,4-7,10-11H2,1-3H3/t12-,13-,15-,17+,18+,19-,20-/m1/s1 |
| InChI Key | APJLGTWXFWPNFV-BXKVVQICSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.40 |
| 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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.68% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.10% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.71% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.51% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.97% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.29% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.75% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.32% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.15% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.02% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.94% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.57% | 97.79% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.25% | 96.00% |
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.
| Marrubium friwaldskyanum |
| Marrubium thessalum |
| PubChem | 163097016 |
| LOTUS | LTS0223648 |
| wikiData | Q104916343 |