3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde
| Internal ID | 6a9a6428-8161-47f8-b089-cefd2d575896 |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Hydroxyquinols and derivatives |
| IUPAC Name | 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CC3=CC(=C(C(=C3O)C=O)O)O)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC3=CC(=C(C(=C3O)C=O)O)O)(CCCC2(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/h6,11-12,16,18,24-26H,5,7-10H2,1-4H3/t16-,18-,22+/m0/s1 |
| InChI Key | SKKQYRZGBKHKPE-SGXKBVARSA-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 | 5.50 |
| There are no found synonyms. |
![2D Structure of 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/52746650-84c0-11ee-8f7e-e913f679c044.jpg "2D Structure of 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]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 | 98.75% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.68% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.54% | 94.75% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.60% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.98% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.62% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.30% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.79% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.40% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.21% | 93.99% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.97% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.67% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.16% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.92% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.90% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.63% | 94.45% |
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 | 101982254 |
| LOTUS | LTS0219408 |
| wikiData | Q105254879 |