7-[[(1S,2R,4aR,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
| Internal ID | fb13e9fe-4d73-4a4a-9f03-be198fbbe822 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[[(1S,2R,4aR,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
| SMILES (Canonical) | CC1(C2CCC(C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H](C([C@@H]1CC[C@@]([C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)(C)C)O |
| InChI | InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23+,24+/m0/s1 |
| InChI Key | WNANPKYNOALKIV-VHKSZFODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of 7-[[(1S,2R,4aR,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a2c0b000-85b9-11ee-9ee7-654941ba3903.jpg "2D Structure of 7-[[(1S,2R,4aR,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one")
| 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 | 98.77% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.62% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.67% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.49% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.59% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.74% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.69% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.84% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.73% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.71% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.67% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.35% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.94% | 94.75% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.88% | 85.49% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 80.38% | 90.48% |
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 assa-foetida |
| Ferula sinaica |
| PubChem | 7082681 |
| LOTUS | LTS0192427 |
| wikiData | Q105308957 |