3-chloro-10a-[(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl)methyl]-6,8-dihydroxy-2,2-dimethyl-4,4a-dihydro-3H-benzo[g]chromene-5,10-dione
| Internal ID | b5378c5c-e3b1-425a-97dc-03cf9f5ce853 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 3-chloro-10a-[(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl)methyl]-6,8-dihydroxy-2,2-dimethyl-4,4a-dihydro-3H-benzo[g]chromene-5,10-dione |
| SMILES (Canonical) | CC1(C(CCC(C1CC23C(CC(C(O2)(C)C)Cl)C(=O)C4=C(C3=O)C=C(C=C4O)O)(C)O)Cl)C |
| SMILES (Isomeric) | CC1(C(CCC(C1CC23C(CC(C(O2)(C)C)Cl)C(=O)C4=C(C3=O)C=C(C=C4O)O)(C)O)Cl)C |
| InChI | InChI=1S/C25H32Cl2O6/c1-22(2)16(24(5,32)7-6-17(22)26)11-25-14(10-18(27)23(3,4)33-25)20(30)19-13(21(25)31)8-12(28)9-15(19)29/h8-9,14,16-18,28-29,32H,6-7,10-11H2,1-5H3 |
| InChI Key | LUTUDNBLGPLGEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32Cl2O6 |
| Molecular Weight | 499.40 g/mol |
| Exact Mass | 498.1575941 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of 3-chloro-10a-[(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl)methyl]-6,8-dihydroxy-2,2-dimethyl-4,4a-dihydro-3H-benzo[g]chromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8befe740-8589-11ee-ab7b-d17724926ee9.jpg "2D Structure of 3-chloro-10a-[(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl)methyl]-6,8-dihydroxy-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 | 99.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.30% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.81% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.90% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.02% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.35% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.42% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.77% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.38% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.85% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.51% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.82% | 85.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.55% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.31% | 93.99% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.41% | 96.38% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.94% | 98.35% |
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.
| Phyllanthus urinaria |
| Phyllanthus virgatus |
| PubChem | 78167274 |
| LOTUS | LTS0055294 |
| wikiData | Q105191846 |