(1S,3R,8R,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
| Internal ID | b26fe851-adc8-4a6d-baca-7d72014b754c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (1S,3R,8R,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19,21-22,24-25H,3,7-18H2,1-2,4-6H3/t21-,22-,24-,25+,26-,27+,28-,29+/m1/s1 |
| InChI Key | KPHSEIXOJZXLJE-CDKIJXHFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8R,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/28326bc0-8735-11ee-954a-6dcec5a6b9a6.jpg "2D Structure of (1S,3R,8R,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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 | 98.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.25% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.27% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.39% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.26% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.24% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.94% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.64% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.42% | 82.69% |
| CHEMBL240 | Q12809 | HERG | 84.07% | 89.76% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.67% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.10% | 85.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.84% | 100.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.10% | 96.33% |
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.
| Ammocharis coranica |
| PubChem | 162876836 |
| LOTUS | LTS0069587 |
| wikiData | Q105144206 |