(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 12b3b7cd-38d8-4b15-b06c-927952f94600 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-26,29H,9-17H2,1-6H3/b8-7+/t19-,20+,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1 |
| InChI Key | PRKPDIRLXGMLSU-JGWDAGQSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H48O |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of (3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9f2e1990-86db-11ee-870d-8595c5283aa2.jpg "2D Structure of (3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.28% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.89% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.34% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.31% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.70% | 97.25% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.19% | 95.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.17% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.89% | 85.31% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.70% | 99.18% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.55% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.50% | 98.10% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 86.41% | 88.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.40% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.75% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.98% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.56% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.20% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.97% | 95.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.56% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.34% | 98.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.60% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.28% | 95.89% |
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 | 162920764 |
| LOTUS | LTS0134261 |
| wikiData | Q105213773 |