3,6,14,16-Tetrahydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.03,8]hexadecan-4-one
| Internal ID | ccfba94a-2e9e-4f89-8736-bf0f8f1e59cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids |
| IUPAC Name | 3,6,14,16-tetrahydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.03,8]hexadecan-4-one |
| SMILES (Canonical) | CC1(C(CC2C(=C)C3CCC4C(C3(CC4(C)O)CC2(C1=O)O)O)O)C |
| SMILES (Isomeric) | CC1(C(CC2C(=C)C3CCC4C(C3(CC4(C)O)CC2(C1=O)O)O)O)C |
| InChI | InChI=1S/C20H30O5/c1-10-11-5-6-12-15(22)19(11,8-18(12,4)24)9-20(25)13(10)7-14(21)17(2,3)16(20)23/h11-15,21-22,24-25H,1,5-9H2,2-4H3 |
| InChI Key | SHJUUEXYJXXUEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 3,6,14,16-Tetrahydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.03,8]hexadecan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/361416-tetrahydroxy-5514-trimethyl-9-methylidenetetracyclo11210110038hexadecan-4-one.jpg "2D Structure of 3,6,14,16-Tetrahydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.03,8]hexadecan-4-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 | 92.73% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.97% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.65% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.57% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.73% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.53% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.20% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.07% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.53% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.61% | 96.43% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.60% | 85.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.35% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.14% | 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.
| Leucothoe grayana |
| PubChem | 12305008 |
| LOTUS | LTS0118523 |
| wikiData | Q105253018 |