(1S,2S,4R)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
| Internal ID | 849cfe19-6024-4839-ba87-6fdb246dee65 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,4R)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10+,12-,13-/m0/s1 |
| InChI Key | CTCKPFXFWVNGLG-RTLCHFMVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H24O4 |
| Molecular Weight | 244.33 g/mol |
| Exact Mass | 244.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 0.10 |
| 276870-26-9 |
![2D Structure of (1S,2S,4R)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s4r-1-e3s-3-hydroxybut-1-enyl-266-trimethylcyclohexane-124-triol.jpg "2D Structure of (1S,2S,4R)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol")
| 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 | 94.47% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.92% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.73% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.99% | 85.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.90% | 85.14% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.52% | 95.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.58% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.76% | 92.86% |
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.
| Crataegus pinnatifida |
| PubChem | 101805523 |
| LOTUS | LTS0221869 |
| wikiData | Q104969710 |