7-[[(1R,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
| Internal ID | 0df602eb-3253-4d37-940f-4911cfecfe90 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[[(1R,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
| SMILES (Canonical) | CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O |
| 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/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20-,21+,24+/m1/s1 |
| InChI Key | FCWYNTDTQPCVPG-HWXYTADMSA-N |
| Popularity | 0 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 | 4.90 |
| NSC-813879 |
| 28692-02-6 |
![2D Structure of 7-[[(1R,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0fcc4aa0-84b8-11ee-a29d-d17a1d21ba83.jpg "2D Structure of 7-[[(1R,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-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 | 98.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.12% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.10% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.88% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.50% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.16% | 92.62% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 84.60% | 90.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.23% | 99.23% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.43% | 95.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.16% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.86% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.56% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.55% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.50% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.50% | 97.25% |
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.
| Dolichorrhiza persica |
| Ferula assa-foetida |
| PubChem | 6993357 |
| LOTUS | LTS0175120 |
| wikiData | Q104993413 |