(2R,4aR,6aR,7S,9R,10S,10aS,10bR)-2-(furan-3-yl)-4a,7,9,10-tetrahydroxy-10b-methyl-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-4-one
| Internal ID | 5b68be78-27ed-429c-839c-ac23cb5eafe6 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (2R,4aR,6aR,7S,9R,10S,10aS,10bR)-2-(furan-3-yl)-4a,7,9,10-tetrahydroxy-10b-methyl-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-4-one |
| SMILES (Canonical) | CC12CC(OC(=O)C1(CCC3C2C(C(CC3O)O)O)O)C4=COC=C4 |
| SMILES (Isomeric) | C[C@]12C[C@@H](OC(=O)[C@]1(CC[C@@H]3[C@@H]2[C@@H]([C@@H](C[C@@H]3O)O)O)O)C4=COC=C4 |
| InChI | InChI=1S/C18H24O7/c1-17-7-13(9-3-5-24-8-9)25-16(22)18(17,23)4-2-10-11(19)6-12(20)15(21)14(10)17/h3,5,8,10-15,19-21,23H,2,4,6-7H2,1H3/t10-,11-,12+,13+,14+,15+,17+,18-/m0/s1 |
| InChI Key | ZINGMSLHDAUDDW-BMOJHVTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O7 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (2R,4aR,6aR,7S,9R,10S,10aS,10bR)-2-(furan-3-yl)-4a,7,9,10-tetrahydroxy-10b-methyl-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/8e501f30-853b-11ee-a8bd-f39faaa29e55.jpg "2D Structure of (2R,4aR,6aR,7S,9R,10S,10aS,10bR)-2-(furan-3-yl)-4a,7,9,10-tetrahydroxy-10b-methyl-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-4-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.50% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.82% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.86% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.17% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.38% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.90% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.66% | 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.
| Salvia palaefolia |
| Smyrnium olusatrum |
| Smyrnium perfoliatum |
| PubChem | 14192187 |
| LOTUS | LTS0267703 |
| wikiData | Q105028281 |