2-[[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol
| Internal ID | 42016a65-f451-4fd3-985c-bd3e70ad85c5 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Hydroquinones |
| IUPAC Name | 2-[[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(C2CC3=C(C=CC(=C3)O)O)(C)O)C)C |
| SMILES (Isomeric) | C[C@@]12CCCC([C@H]1CC[C@]([C@H]2CC3=C(C=CC(=C3)O)O)(C)O)(C)C |
| InChI | InChI=1S/C21H32O3/c1-19(2)9-5-10-20(3)17(19)8-11-21(4,24)18(20)13-14-12-15(22)6-7-16(14)23/h6-7,12,17-18,22-24H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m1/s1 |
| InChI Key | ZXQLWSVBDXTOCU-JYRKZWEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 2-[[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/8e66b110-868a-11ee-8d13-6bd8d8ac9343.jpg "2D Structure of 2-[[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol")
| 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 | 99.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.59% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.92% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.27% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.71% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.44% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.55% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.32% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.16% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.93% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.87% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.20% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.66% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.34% | 92.62% |
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.
| Pteris denticulata |
| PubChem | 11313576 |
| LOTUS | LTS0206257 |
| wikiData | Q105385711 |