5-Hydroxy-15-(4-hydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one
| Internal ID | 7409398f-c3c8-47b5-a736-48f1abec98f6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 5-hydroxy-15-(4-hydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one |
| SMILES (Canonical) | CC(C)C(C)C(CC(C)C1CCC2C1(CCC3=C2C(=O)C4C5(C3(CCC(C5)O)C)O4)C)O |
| SMILES (Isomeric) | CC(C)C(C)C(CC(C)C1CCC2C1(CCC3=C2C(=O)C4C5(C3(CCC(C5)O)C)O4)C)O |
| InChI | InChI=1S/C28H44O4/c1-15(2)17(4)22(30)13-16(3)19-7-8-20-23-21(10-11-26(19,20)5)27(6)12-9-18(29)14-28(27)25(32-28)24(23)31/h15-20,22,25,29-30H,7-14H2,1-6H3 |
| InChI Key | RTQWQWAJAUQCJI-UHFFFAOYSA-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) | 70.10 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-15-(4-hydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/8c5e5e90-862a-11ee-9306-e58b617b79c2.jpg "2D Structure of 5-Hydroxy-15-(4-hydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.82% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.97% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.18% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.89% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.77% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.38% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.24% | 97.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.76% | 92.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.91% | 96.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.58% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.28% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.77% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.66% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.56% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.58% | 95.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.42% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.26% | 92.88% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.10% | 97.28% |
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.
| Tripterygium regelii |
| Tripterygium wilfordii |
| PubChem | 162814795 |
| LOTUS | LTS0108026 |
| wikiData | Q105176012 |