(1S,3R,6R,9R,10R,13R,14R,16S)-3,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-en-7-one
| Internal ID | e04428c7-031d-45df-a9ed-9bf78e4a3a4e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids |
| IUPAC Name | (1S,3R,6R,9R,10R,13R,14R,16S)-3,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-en-7-one |
| SMILES (Canonical) | CC1(C(C(=O)C2=C1C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)C |
| SMILES (Isomeric) | C[C@]1(C[C@@]23C[C@H](C4=C(C(=O)[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@@H]1[C@@H]3O)(C)O)O)O |
| InChI | InChI=1S/C20H30O6/c1-17(2)12-10(21)7-20-8-18(3,25)9(15(20)23)5-6-11(20)19(4,26)13(12)14(22)16(17)24/h9-11,15-16,21,23-26H,5-8H2,1-4H3/t9-,10-,11+,15+,16+,18-,19-,20+/m1/s1 |
| InChI Key | CMJLLGZLKCKAQS-OXALFTTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6R,9R,10R,13R,14R,16S)-3,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-en-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/8919f200-86a2-11ee-b301-375bca422f3e.jpg "2D Structure of (1S,3R,6R,9R,10R,13R,14R,16S)-3,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-en-7-one")
| 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 | 93.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.62% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.10% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.67% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.15% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.93% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.84% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.17% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.96% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.85% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.42% | 93.03% |
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.
| Rhododendron molle |
| PubChem | 163103686 |
| LOTUS | LTS0068083 |
| wikiData | Q104964693 |