2-[(5S)-1,5-dihydroxy-3-methyl-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]-5-hydroxy-7-methylnaphthalene-1,4-dione
| Internal ID | 75f8a81b-2d4e-4fd9-adeb-e21e28ce9f53 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 2-[(5S)-1,5-dihydroxy-3-methyl-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]-5-hydroxy-7-methylnaphthalene-1,4-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(CCC4=O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)[C@H](CCC4=O)O)O |
| InChI | InChI=1S/C22H18O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h5-8,14,23,25,28H,3-4H2,1-2H3/t14-/m0/s1 |
| InChI Key | CAEKPXPCBHMMGC-AWEZNQCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O6 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 2-[(5S)-1,5-dihydroxy-3-methyl-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]-5-hydroxy-7-methylnaphthalene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/55ca3e10-861c-11ee-88d2-0b46e7057824.jpg "2D Structure of 2-[(5S)-1,5-dihydroxy-3-methyl-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]-5-hydroxy-7-methylnaphthalene-1,4-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.14% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.21% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.32% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.89% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.15% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.42% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.61% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.43% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.10% | 95.52% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.01% | 93.04% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.93% | 96.21% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.42% | 96.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.12% | 91.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.79% | 95.52% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.70% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.26% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.48% | 85.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.38% | 93.18% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.28% | 91.71% |
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.
| Diospyros montana |
| PubChem | 163026591 |
| LOTUS | LTS0150491 |
| wikiData | Q104951043 |