(3S,8R,9S,10R,13S,14S,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-15-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
| Internal ID | e0c3f493-780f-4b33-9c5b-5f7f1ebc8f42 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,8R,9S,10R,13S,14S,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-15-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O7/c1-17(2)18(3)7-8-19(4)25-28(37)30(40-31-29(38)27(36)24(35)16-39-31)26-22-10-9-20-15-21(34)11-13-32(20,5)23(22)12-14-33(25,26)6/h7-9,17-19,21-27,29-31,34-36,38H,10-16H2,1-6H3/b8-7+/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-,31-,32-,33+/m0/s1 |
| InChI Key | URNPTRUMGMTGCU-JWSPEWOQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O7 |
| Molecular Weight | 560.80 g/mol |
| Exact Mass | 560.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9S,10R,13S,14S,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-15-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/e6da9250-858c-11ee-aae1-21590446e051.jpg "2D Structure of (3S,8R,9S,10R,13S,14S,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-15-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-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 | 98.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.82% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.12% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.02% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.86% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.22% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.95% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.62% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.38% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.37% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.92% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.64% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 83.39% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.20% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.76% | 97.33% |
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 | 52912746 |
| LOTUS | LTS0135950 |
| wikiData | Q105277882 |