(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
| Internal ID | 8f195855-2489-4ca0-8425-4cffb67f7309 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)C)(C=C)OO |
| SMILES (Isomeric) | C[C@H](CC[C@@](C=C)(C(C)C)OO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C |
| InChI | InChI=1S/C29H44O4/c1-7-29(33-32,18(2)3)15-10-19(4)22-8-9-23-21-17-26(31)25-16-20(30)11-13-28(25,6)24(21)12-14-27(22,23)5/h7,16,18-19,21-24,32H,1,8-15,17H2,2-6H3/t19-,21+,22-,23+,24+,27-,28-,29+/m1/s1 |
| InChI Key | PGUZRCYRDRXYDE-WPCIBIDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O4 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4ae6f900-85ff-11ee-a306-c98dec680941.jpg "2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.85% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.44% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.94% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.19% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.76% | 85.31% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.12% | 94.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.96% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.72% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.68% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.51% | 97.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.90% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.86% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.60% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.44% | 93.00% |
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.
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| There are no matching plants. |
| PubChem | 162980442 |
| LOTUS | LTS0093085 |
| wikiData | Q105208721 |