3-ethenyl-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-ol
| Internal ID | a34d9ca8-cb7d-4508-aef9-167cad91eaf3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-ethenyl-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-ol |
| SMILES (Canonical) | CC1(CCCC2(C1C(CC3(C2CCC(O3)(CO)C=C)C)O)C)CO |
| SMILES (Isomeric) | CC1(CCCC2(C1C(CC3(C2CCC(O3)(CO)C=C)C)O)C)CO |
| InChI | InChI=1S/C20H34O4/c1-5-20(13-22)10-7-15-18(3)9-6-8-17(2,12-21)16(18)14(23)11-19(15,4)24-20/h5,14-16,21-23H,1,6-13H2,2-4H3 |
| InChI Key | PBTFJUXOLJJSAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 3-ethenyl-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b59c1f20-854d-11ee-8ef3-1b5f6f9916b1.jpg "2D Structure of 3-ethenyl-3,7-bis(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.55% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.09% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.39% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.75% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.29% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.24% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.88% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.45% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.18% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.04% | 97.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.35% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.84% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.85% | 95.92% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.41% | 99.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.11% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.07% | 94.75% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.03% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.01% | 95.83% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.01% | 96.03% |
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.
| Sideritis pauli |
| PubChem | 162959605 |
| LOTUS | LTS0080063 |
| wikiData | Q105205425 |