(1S,4S,6S)-1-[(3R)-3-hydroxybut-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
| Internal ID | 262b388f-5a28-4e0c-8347-1242e751c889 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | (1S,4S,6S)-1-[(3R)-3-hydroxybut-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol |
| SMILES (Canonical) | CC1CC(CC(C1(C#CC(C)O)O)(C)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H](CC([C@@]1(C#C[C@@H](C)O)O)(C)C)O |
| InChI | InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h9-11,14-16H,7-8H2,1-4H3/t9-,10+,11-,13-/m0/s1 |
| InChI Key | NNHZRFWALNMRKS-NOHGZBONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O3 |
| Molecular Weight | 226.31 g/mol |
| Exact Mass | 226.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6S)-1-[(3R)-3-hydroxybut-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1s4s6s-1-3r-3-hydroxybut-1-ynyl-226-trimethylcyclohexane-14-diol.jpg "2D Structure of (1S,4S,6S)-1-[(3R)-3-hydroxybut-1-ynyl]-2,2,6-trimethylcyclohexane-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.79% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.10% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.59% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.32% | 91.11% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.81% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.32% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.86% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.30% | 99.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.17% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.23% | 96.47% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.89% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.05% | 95.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.39% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.13% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.83% | 96.61% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.49% | 97.56% |
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.
| Vitis vinifera |
| PubChem | 162998579 |
| LOTUS | LTS0224337 |
| wikiData | Q105182145 |