(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
| Internal ID | f5b43b66-24ae-4357-8737-485d605bb37a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)C=O |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)O)C=O |
| InChI | InChI=1S/C28H44O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,15-16,18,20-26,30-32H,3,6-7,9-14H2,1-2,4-5H3/t18-,20-,21+,22-,23+,24-,25+,26-,27-,28+/m1/s1 |
| InChI Key | FPDZDIORVXAIFR-ZQEPLBABSA-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) | 77.80 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/a2aa7860-858f-11ee-b509-bbbbbdbe25fb.jpg "2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.35% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.42% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.83% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.42% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.96% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.85% | 92.51% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.55% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.74% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.06% | 96.43% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.64% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.09% | 100.00% |
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 | 162875220 |
| LOTUS | LTS0074675 |
| wikiData | Q104999113 |