(1R,2S,5R,8R,9R,12R,13R,16S)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol
| Internal ID | 3687f457-f658-4af9-a446-1e000125d1ac |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1R,2S,5R,8R,9R,12R,13R,16S)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24-,25+,26+,27+,28-/m0/s1 |
| InChI Key | XCRHWCBOUDKLGM-VGYMNWRNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5R,8R,9R,12R,13R,16S)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5c532a20-86a9-11ee-94e1-11a3374b8647.jpg "2D Structure of (1R,2S,5R,8R,9R,12R,13R,16S)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol")
| 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 | 95.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.27% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.69% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.81% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.44% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.41% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.29% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.63% | 85.31% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.62% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.51% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.35% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.04% | 99.18% |
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 | 10623175 |
| LOTUS | LTS0130433 |
| wikiData | Q105325374 |