(4S)-7-[(1S,2R)-1,8-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one
| Internal ID | 26dfea6e-b38d-4353-9445-72ab4b3de9d1 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (4S)-7-[(1S,2R)-1,8-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | CC1=CC2=C(C(C(CC2=O)C3=C(C4=C(C=C3C)C(CCC4=O)O)O)O)C(=C1)O |
| SMILES (Isomeric) | CC1=CC2=C([C@H]([C@H](CC2=O)C3=C(C4=C(C=C3C)[C@H](CCC4=O)O)O)O)C(=C1)O |
| InChI | InChI=1S/C22H22O6/c1-9-5-11-16(25)8-13(21(27)20(11)17(26)6-9)18-10(2)7-12-14(23)3-4-15(24)19(12)22(18)28/h5-7,13-14,21,23,26-28H,3-4,8H2,1-2H3/t13-,14+,21+/m1/s1 |
| InChI Key | XXBQCKGZTFHKKF-YPENRWOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O6 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (4S)-7-[(1S,2R)-1,8-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/1b2b1ea0-8564-11ee-9677-bb60a20000f4.jpg "2D Structure of (4S)-7-[(1S,2R)-1,8-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-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 | 97.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.77% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.75% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.59% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.63% | 90.71% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.44% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.92% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.79% | 99.23% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 88.97% | 91.00% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 88.74% | 95.70% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.29% | 96.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.87% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.43% | 95.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.79% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.11% | 93.04% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.55% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.96% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.75% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.62% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.52% | 96.21% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.47% | 96.00% |
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.
| Euclea natalensis |
| PubChem | 162957334 |
| LOTUS | LTS0072040 |
| wikiData | Q105343940 |