[(1S,2S,4S,5S,6R,9R,10S,13R,16S)-6,16-dihydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate
| Internal ID | 187adcf5-8fc6-4148-8919-1a6ece0788be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,2S,4S,5S,6R,9R,10S,13R,16S)-6,16-dihydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCC(C2(C)CO)O)(C3C14C=CC(C4O)(CC3)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2[C@@](CC[C@H]([C@]2(C)CO)O)([C@H]3[C@]14C=C[C@]([C@@H]4O)(CC3)C)C |
| InChI | InChI=1S/C22H34O5/c1-13(24)27-17-11-15-20(3,8-6-16(25)21(15,4)12-23)14-5-7-19(2)9-10-22(14,17)18(19)26/h9-10,14-18,23,25-26H,5-8,11-12H2,1-4H3/t14-,15-,16+,17-,18-,19+,20-,21+,22+/m0/s1 |
| InChI Key | CBGKDBOXACGOEG-LXWRTJFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5S,6R,9R,10S,13R,16S)-6,16-dihydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/34771940-8173-11ee-b072-478bd2dfde9a.jpg "2D Structure of [(1S,2S,4S,5S,6R,9R,10S,13R,16S)-6,16-dihydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate")
| 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 | 95.90% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.37% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.25% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.30% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.90% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.48% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.86% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.46% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.13% | 97.25% |
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.
| Sideritis pusilla |
| PubChem | 162921937 |
| LOTUS | LTS0276253 |
| wikiData | Q104952343 |