7-[[(1R,4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]chromen-2-one
| Internal ID | 7cdb3700-c982-498d-ba1e-e749d0ea34b8 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[[(1R,4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]chromen-2-one |
| SMILES (Canonical) | CC1=CCC2C(C(CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@@]([C@@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@@H](C2(C)C)O)C |
| InChI | InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3/t18-,20-,21+,24-/m1/s1 |
| InChI Key | MCTDXPDDZLFJHR-ZGDJDIHISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H30O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of 7-[[(1R,4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/25b9c780-85f8-11ee-84f2-cfe2614f6acf.jpg "2D Structure of 7-[[(1R,4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-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 | 97.66% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.85% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.39% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.34% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.54% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.16% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.68% | 94.75% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.57% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.58% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.33% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.75% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.44% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.31% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.96% | 93.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.13% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.06% | 96.95% |
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 pallida |
| PubChem | 6978046 |
| LOTUS | LTS0134659 |
| wikiData | Q105161433 |