Kellarin
| Internal ID | 4e0756fd-e760-4795-85d1-43a9e11460b1 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [(2S,4aR,5S,6R,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20-,21-,22+,25-,26-/m1/s1 |
| InChI Key | RIPKCRCUFJSKKD-HRNWHPSISA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H34O6 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.70 |
| CHEMBL409913 |
| 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 | 99.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.46% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.56% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.30% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.85% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.49% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.21% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.18% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.13% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.77% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.65% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.15% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.74% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.36% | 97.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.21% | 100.00% |
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.
| Ferula kelleri |
| Ferula kokanica |
| PubChem | 40580807 |
| LOTUS | LTS0078132 |
| wikiData | Q104395305 |