2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid
| Internal ID | b18cb4df-1965-4384-88c8-5e62fe03b463 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC1(C2CC(=O)C3(C1C(C(=O)C4C3CCC(C4)C(=C)C(=O)O)O)CO2)C |
| SMILES (Isomeric) | CC1([C@H]2CC(=O)[C@@]3([C@@H]1[C@@H](C(=O)[C@H]4[C@H]3CC[C@H](C4)C(=C)C(=O)O)O)CO2)C |
| InChI | InChI=1S/C20H26O6/c1-9(18(24)25)10-4-5-12-11(6-10)15(22)16(23)17-19(2,3)14-7-13(21)20(12,17)8-26-14/h10-12,14,16-17,23H,1,4-8H2,2-3H3,(H,24,25)/t10-,11-,12-,14-,16-,17-,20-/m1/s1 |
| InChI Key | DCJJUTZMNJHUQM-KDTNXPNUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/13322ef0-873c-11ee-9a55-93112168fb48.jpg "2D Structure of 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid")
| 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 | 92.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.49% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.58% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.62% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.66% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.53% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.23% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.32% | 85.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.19% | 97.05% |
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.
| Isodon eriocalyx |
| PubChem | 101242802 |
| LOTUS | LTS0200251 |
| wikiData | Q104975430 |