1-[(1S,2S)-2-[(5R)-5-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-methyloxolan-2-yl]-2,6,6-trimethylcyclohexyl]butan-2-one
| Internal ID | 67426913-c69e-49a1-abfb-e5c3714b950d |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | 1-[(1S,2S)-2-[(5R)-5-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-methyloxolan-2-yl]-2,6,6-trimethylcyclohexyl]butan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H36O5/c1-6-14(22)12-15-17(2,3)8-7-9-18(15,4)20(24)11-10-19(5,25-20)16(23)13-21/h15-16,21,23-24H,6-13H2,1-5H3/t15-,16+,18-,19+,20?/m0/s1 |
| InChI Key | OJZVKDPZYTWJHP-QVFIUTARSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H36O5 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 1-[(1S,2S)-2-[(5R)-5-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-methyloxolan-2-yl]-2,6,6-trimethylcyclohexyl]butan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0944cdf0-8622-11ee-a158-31e3cafc35f9.jpg "2D Structure of 1-[(1S,2S)-2-[(5R)-5-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-methyloxolan-2-yl]-2,6,6-trimethylcyclohexyl]butan-2-one")
| 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 | 97.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.02% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.65% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.67% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.99% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.74% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.75% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.10% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.75% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.22% | 97.50% |
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.
| Blepharizonia plumosa |
| Madia gracilis |
| PubChem | 101529196 |
| LOTUS | LTS0221702 |
| wikiData | Q105193416 |