(3R,10aS)-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-3,6,8-trihydroxy-2,2-dimethyl-4,4a-dihydro-3H-benzo[g]chromene-5,10-dione
| Internal ID | 091b1bb8-9cf4-456d-bdf8-d09bb7bb00cc |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3R,10aS)-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-3,6,8-trihydroxy-2,2-dimethyl-4,4a-dihydro-3H-benzo[g]chromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33ClO7/c1-22(2)16(24(5,32)7-6-17(22)26)11-25-14(10-18(29)23(3,4)33-25)20(30)19-13(21(25)31)8-12(27)9-15(19)28/h8-9,14,16-18,27-29,32H,6-7,10-11H2,1-5H3/t14?,16-,17-,18+,24-,25-/m0/s1 |
| InChI Key | DWJVGNLWBNHYRR-LOOOOBCASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H33ClO7 |
| Molecular Weight | 481.00 g/mol |
| Exact Mass | 480.1914811 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (3R,10aS)-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-3,6,8-trihydroxy-2,2-dimethyl-4,4a-dihydro-3H-benzo[g]chromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b03daa50-85a2-11ee-a86f-6101619b61a4.jpg "2D Structure of (3R,10aS)-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-3,6,8-trihydroxy-2,2-dimethyl-4,4a-dihydro-3H-benzo[g]chromene-5,10-dione")
| 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 | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.17% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.89% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.18% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.70% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.47% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.99% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.63% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.67% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.08% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.58% | 85.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.32% | 96.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.01% | 98.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.73% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.67% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.49% | 90.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.17% | 97.28% |
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.
| There are no matching plants. |
| PubChem | 163108430 |
| LOTUS | LTS0175255 |
| wikiData | Q104990574 |