4-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methylchromen-2-one
| Internal ID | 415f9c86-e84f-4c4b-80d7-0c538e250379 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 4-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methylchromen-2-one |
| SMILES (Canonical) | CC1=C2C(=CC=C1)OC(=O)C=C2OCC3C(=C)CCC4C3(CCC(C4(C)C)O)C |
| SMILES (Isomeric) | CC1=C2C(=CC=C1)OC(=O)C=C2OC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C |
| InChI | InChI=1S/C25H32O4/c1-15-9-10-20-24(3,4)21(26)11-12-25(20,5)17(15)14-28-19-13-22(27)29-18-8-6-7-16(2)23(18)19/h6-8,13,17,20-21,26H,1,9-12,14H2,2-5H3/t17-,20-,21-,25+/m0/s1 |
| InChI Key | QKWGJTUEZOQNLJ-DFSVQXFESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32O4 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 4-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methylchromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0dede5a0-84b1-11ee-a35f-1ded77d3d078.jpg "2D Structure of 4-[[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methylchromen-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 | 98.63% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.83% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.37% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.17% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.69% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.09% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.96% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.90% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.23% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.54% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.25% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.48% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.46% | 93.99% |
| CHEMBL240 | Q12809 | HERG | 83.36% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.90% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.41% | 96.43% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.34% | 83.82% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.31% | 95.92% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.17% | 95.78% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.33% | 90.24% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.03% | 85.49% |
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.
| Nassauvia revoluta |
| PubChem | 162952167 |
| LOTUS | LTS0209542 |
| wikiData | Q105223368 |