1-[3-Hydroxy-3-(5-hydroxy-3-methylpent-3-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
| Internal ID | ce13af64-b0be-483c-b3ec-c249d9654351 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 1-[3-hydroxy-3-(5-hydroxy-3-methylpent-3-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone |
| SMILES (Canonical) | CC(=CCO)CCC1(C(CC2C1(CCCC2(C)C)C)C(=O)C)O |
| SMILES (Isomeric) | CC(=CCO)CCC1(C(CC2C1(CCCC2(C)C)C)C(=O)C)O |
| InChI | InChI=1S/C20H34O3/c1-14(8-12-21)7-11-20(23)16(15(2)22)13-17-18(3,4)9-6-10-19(17,20)5/h8,16-17,21,23H,6-7,9-13H2,1-5H3 |
| InChI Key | YZFKHBCMRCSNHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of 1-[3-Hydroxy-3-(5-hydroxy-3-methylpent-3-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/c8e6d3f0-8512-11ee-8ade-fdec949d9622.jpg "2D Structure of 1-[3-Hydroxy-3-(5-hydroxy-3-methylpent-3-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.53% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.37% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.19% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.78% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.95% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.36% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.26% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.22% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.14% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.43% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.27% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.63% | 94.75% |
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.
| Gypothamnium pinifolium |
| PubChem | 162853761 |
| LOTUS | LTS0080260 |
| wikiData | Q105369185 |