7-[[(1R,2R,4S,4aS,5S,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one
| Internal ID | 33bfff1c-5856-4bfd-b112-590960c5c656 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[[(1R,2R,4S,4aS,5S,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one |
| SMILES (Canonical) | CC1CC(C2(C(C(=O)CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H](C(=O)CC[C@H]2[C@]1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O |
| InChI | InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3/t14-,15-,20+,21+,23-,24-/m1/s1 |
| InChI Key | XYUJBOZUFFMPGO-MOZVNMDVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 7-[[(1R,2R,4S,4aS,5S,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/334cb410-841a-11ee-bcd8-87d668b774c7.jpg "2D Structure of 7-[[(1R,2R,4S,4aS,5S,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-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 | 98.19% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.79% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.22% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.21% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.91% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.27% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.19% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.58% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.11% | 92.94% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.62% | 97.53% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.82% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.63% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.96% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.75% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.59% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.27% | 99.23% |
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 |
| PubChem | 102428619 |
| LOTUS | LTS0155237 |
| wikiData | Q104397434 |