(1S,3R,5S,8S,9S,10S,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
| Internal ID | 4e7bcbe2-3dd4-4039-9c4d-58cfb87b2f7e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (1S,3R,5S,8S,9S,10S,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O4/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/h15-16,18-26,30-32H,3,6-14H2,1-2,4-5H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28+/m1/s1 |
| InChI Key | NARNEIUJGBMDIR-MGHPBQEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (1S,3R,5S,8S,9S,10S,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/038fb040-85ae-11ee-a6fe-85bdc0ca8399.jpg "2D Structure of (1S,3R,5S,8S,9S,10S,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 | 95.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.06% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.00% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.53% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.85% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.58% | 85.31% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.96% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.41% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.04% | 82.69% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.88% | 98.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.73% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.32% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.22% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.22% | 96.47% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.59% | 95.92% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.95% | 98.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.86% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.20% | 92.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.12% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.15% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.96% | 96.43% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.90% | 89.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.72% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.41% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 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 | 162924603 |
| LOTUS | LTS0142386 |
| wikiData | Q105176493 |