3-[(E)-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2,5,6-trihydroxybenzaldehyde
| Internal ID | 6de67d05-d8b7-4569-8f87-faa7d46631af |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Hydroxyquinols and derivatives |
| IUPAC Name | 3-[(E)-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2,5,6-trihydroxybenzaldehyde |
| SMILES (Canonical) | CC1CCC2C(CCCC2(C1=CC3=CC(=C(C(=C3O)C=O)O)O)C)(C)C |
| SMILES (Isomeric) | CC\1CCC2C(CCCC2(/C1=C/C3=CC(=C(C(=C3O)C=O)O)O)C)(C)C |
| InChI | InChI=1S/C22H30O4/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)20(26)15(12-23)19(14)25/h10-13,18,24-26H,5-9H2,1-4H3/b16-10+ |
| InChI Key | VGSQRECMCPQJNS-MHWRWJLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of 3-[(E)-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2,5,6-trihydroxybenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/2a7d4200-863a-11ee-9357-9bcd235e9d92.jpg "2D Structure of 3-[(E)-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2,5,6-trihydroxybenzaldehyde")
| 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 | 98.97% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.50% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.52% | 92.94% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.78% | 99.18% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.78% | 97.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.61% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.35% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.26% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.23% | 91.49% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.96% | 83.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.15% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.46% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.89% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.63% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.53% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 143270658 |
| LOTUS | LTS0083181 |
| wikiData | Q104401584 |