7-[[(1R,2R,4R,4aR,5R,8aS)-4-hydroxy-2,4a,5,8a-tetramethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
| Internal ID | aa3e24df-9132-4734-bcdc-7e19d81e6feb |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[[(1R,2R,4R,4aR,5R,8aS)-4-hydroxy-2,4a,5,8a-tetramethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
| SMILES (Canonical) | CC1CC(C2(C(C(=O)CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@@]2([C@H](C(=O)CC[C@]2([C@@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)C)O |
| InChI | InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)19(25)9-10-23(24,3)18(14)13-28-17-7-5-16-6-8-22(27)29-20(16)12-17/h5-8,12,14-15,18,21,26H,9-11,13H2,1-4H3/t14-,15+,18-,21-,23+,24+/m1/s1 |
| InChI Key | BAEWDDGFBMCGCK-DZLIPUEZSA-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,4R,4aR,5R,8aS)-4-hydroxy-2,4a,5,8a-tetramethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c8468520-8554-11ee-bd1c-b31dfff7c1c1.jpg "2D Structure of 7-[[(1R,2R,4R,4aR,5R,8aS)-4-hydroxy-2,4a,5,8a-tetramethyl-6-oxo-2,3,4,5,7,8-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 | 99.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.71% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.38% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.77% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.36% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.80% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.94% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.74% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.27% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.88% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.69% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.97% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.63% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.57% | 93.04% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.37% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.04% | 95.93% |
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 | 163103456 |
| LOTUS | LTS0069525 |
| wikiData | Q104922139 |