CID 162984524
| Internal ID | dfe44530-4e99-420a-a754-8dc272fdfa58 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | |
| SMILES (Canonical) | CC1CC2C3C(CCCC3(C14CCC5(O4)CC(OC5=O)OC)C)(C(=O)O2)C |
| SMILES (Isomeric) | CC1CC2C3C(CCCC3(C14CCC5(O4)CC(OC5=O)OC)C)(C(=O)O2)C |
| InChI | InChI=1S/C21H30O6/c1-12-10-13-15-18(2,16(22)25-13)6-5-7-19(15,3)21(12)9-8-20(27-21)11-14(24-4)26-17(20)23/h12-15H,5-11H2,1-4H3 |
| InChI Key | NTKKRFQRYGKWKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O6 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.30 |
| 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 | 91.46% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.07% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.38% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.01% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.33% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.74% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.50% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.95% | 95.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.01% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.71% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.95% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.99% | 86.33% |
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 anisodon |
| PubChem | 162984524 |
| LOTUS | LTS0111048 |
| wikiData | Q105185485 |