(1S,5S,8R,9R,12R,13R,15R,16R,20S)-13-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-8,12-dimethyl-18-azahexacyclo[10.8.2.03,8.09,21.015,22.016,20]docosa-2,21-diene-17,19-dione
| Internal ID | 8c1b3eb6-537b-4748-91f7-3aa5b9300ef5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,5S,8R,9R,12R,13R,15R,16R,20S)-13-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-8,12-dimethyl-18-azahexacyclo[10.8.2.03,8.09,21.015,22.016,20]docosa-2,21-diene-17,19-dione |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CC2C3C(C4C=C5CC(CCC5(C6C4=C2C1(CC6)C)C)O)C(=O)NC3=O |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1C[C@@H]2[C@@H]3[C@H]([C@@H]4C=C5C[C@H](CC[C@@]5([C@@H]6C4=C2[C@@]1(CC6)C)C)O)C(=O)NC3=O |
| InChI | InChI=1S/C32H45NO3/c1-16(2)17(3)7-8-18(4)24-15-22-27-26(29(35)33-30(27)36)21-14-19-13-20(34)9-11-31(19,5)23-10-12-32(24,6)28(22)25(21)23/h7-8,14,16-18,20-24,26-27,34H,9-13,15H2,1-6H3,(H,33,35,36)/b8-7+/t17-,18+,20-,21+,22+,23-,24+,26-,27+,31-,32+/m0/s1 |
| InChI Key | UVJQWIZGFAYGJK-KPKYFSQVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H45NO3 |
| Molecular Weight | 491.70 g/mol |
| Exact Mass | 491.33994430 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (1S,5S,8R,9R,12R,13R,15R,16R,20S)-13-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-8,12-dimethyl-18-azahexacyclo[10.8.2.03,8.09,21.015,22.016,20]docosa-2,21-diene-17,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c6ee7310-8761-11ee-9353-bfcef44efca3.jpg "2D Structure of (1S,5S,8R,9R,12R,13R,15R,16R,20S)-13-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-8,12-dimethyl-18-azahexacyclo[10.8.2.03,8.09,21.015,22.016,20]docosa-2,21-diene-17,19-dione")
| 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 | 97.66% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.66% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.15% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.26% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.10% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.22% | 82.69% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.60% | 95.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.58% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.24% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.82% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.92% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.14% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.46% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.08% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.21% | 93.03% |
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 | 102326703 |
| LOTUS | LTS0067557 |
| wikiData | Q105279916 |