(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
| Internal ID | 920f73a4-0237-4dde-85a2-7721865cb55e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O3/c1-7-21(19(2)3)9-8-20(4)23-10-11-24-26(23,5)14-13-25-27(6)15-12-22(30)18-28(27)16-17-29(24,25)32-31-28/h8-9,16-17,19-25,30H,7,10-15,18H2,1-6H3/b9-8+/t20-,21-,22+,23-,24-,25-,26-,27-,28-,29+/m1/s1 |
| InChI Key | JCLCRSATHUBFEO-LEMHKODUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H46O3 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 7.30 |
| NSC-793882 |
![2D Structure of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/125ef980-8319-11ee-8259-9b921b735e20.jpg "2D Structure of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.20% | 90.17% |
| CHEMBL268 | P43235 | Cathepsin K | 91.26% | 96.85% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.77% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.46% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.59% | 93.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.93% | 99.43% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.33% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.58% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.49% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.39% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.85% | 96.77% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.18% | 93.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.63% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.29% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.30% | 97.47% |
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.
| There are no matching plants. |
| PubChem | 15454714 |
| LOTUS | LTS0220649 |
| wikiData | Q105124927 |