(1S,2R,4R,6S,9S,10S,11S,13R)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
| Internal ID | c905e9e5-163d-4715-907a-fe9cf9b12bce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2R,4R,6S,9S,10S,11S,13R)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione |
| SMILES (Canonical) | CC1(C(CCC2(C1C(=O)C(C34C2C(CC(C3)C(=C)C4=O)O)O)C)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H](C([C@@H]1C(=O)[C@@H]([C@@]34[C@H]2[C@H](C[C@@H](C3)C(=C)C4=O)O)O)(C)C)O |
| InChI | InChI=1S/C20H28O5/c1-9-10-7-11(21)14-19(4)6-5-12(22)18(2,3)15(19)13(23)17(25)20(14,8-10)16(9)24/h10-12,14-15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11-,12-,14-,15-,17-,19-,20+/m0/s1 |
| InChI Key | DDRVUIANJNYFMM-ZIUBENCQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,6S,9S,10S,11S,13R)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3c540bb0-86c8-11ee-bb3e-b56f3003bf64.jpg "2D Structure of (1S,2R,4R,6S,9S,10S,11S,13R)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.67% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.25% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.34% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.36% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.99% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.53% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.30% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.27% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.11% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.90% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.81% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.81% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.78% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.46% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.24% | 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 rubescens |
| PubChem | 162897984 |
| LOTUS | LTS0212658 |
| wikiData | Q104976766 |