(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-7-hydroperoxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 8d46796b-45f0-420d-a501-50bd6c792848 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-7-hydroperoxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O3/c1-19(2)21(14-17-32-31)7-6-20(3)25-10-11-26-24-9-8-22-18-23(30)12-15-28(22,4)27(24)13-16-29(25,26)5/h8,14,19-20,23-27,30-31H,6-7,9-13,15-18H2,1-5H3/b21-14+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | QQFQTVKOYPPUOZ-NTAPGQBDSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-7-hydroperoxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0cf3c4a0-8587-11ee-a035-1b25a4a3f691.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-7-hydroperoxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 | 98.25% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.74% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.92% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.49% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.28% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.34% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.81% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.30% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.02% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.25% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.73% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.69% | 96.43% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.95% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.24% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.00% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.47% | 98.05% |
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 | 102094446 |
| LOTUS | LTS0213300 |
| wikiData | Q105225805 |