CID 101695765
| Internal ID | 3eae9912-1789-4a9b-aaae-c2b0618bee58 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | |
| SMILES (Canonical) | CC1CC2C3C(C14CCC5(O4)CC(OC5)O)(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)C[C@H](OC5)O)(CCC(=O)[C@@]3(C(=O)O2)C)C |
| InChI | InChI=1S/C20H28O6/c1-11-8-12-15-17(2,5-4-13(21)18(15,3)16(23)25-12)20(11)7-6-19(26-20)9-14(22)24-10-19/h11-12,14-15,22H,4-10H2,1-3H3/t11-,12-,14+,15-,17+,18+,19-,20-/m1/s1 |
| InChI Key | NHOLPDNRVILGOF-PFFWSBKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.80 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.61% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.80% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.59% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.05% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.53% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.80% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.80% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.98% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 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 thessalum |
| Marrubium velutinum |
| PubChem | 101695765 |
| LOTUS | LTS0190633 |
| wikiData | Q105179509 |