(1R,2S,4S,5S,6R,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,6,15-triol
| Internal ID | aa4bda8b-cbc9-4c5d-9ee3-a9853566aa56 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,4S,5S,6R,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,6,15-triol |
| SMILES (Canonical) | CC12CCC(C(C1CC(C34C2CCC(C3)C(=C)C4O)O)(C)CO)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)O)(C)CO)O |
| InChI | InChI=1S/C20H32O4/c1-11-12-4-5-13-18(2)7-6-15(22)19(3,10-21)14(18)8-16(23)20(13,9-12)17(11)24/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13+,14+,15-,16+,17+,18+,19-,20-/m1/s1 |
| InChI Key | WEFYIZVCXZIOCJ-MUVCAKDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5S,6R,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,6,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2a6d3230-85ab-11ee-9a01-6d09e408e400.jpg "2D Structure of (1R,2S,4S,5S,6R,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,6,15-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.47% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.92% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.33% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.78% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.50% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.31% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.85% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.83% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.12% | 99.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.29% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.74% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.58% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.34% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.31% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.05% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.97% | 96.38% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.88% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.37% | 96.43% |
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 hirsuta |
| Sideritis tragoriganum |
| PubChem | 101306854 |
| LOTUS | LTS0201480 |
| wikiData | Q105302968 |