(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | cdfcdac9-62f5-49e5-9e45-2f278022a9d8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-26,29-30H,9-15H2,1-6H3/b8-7+/t18-,19-,21+,22-,23+,24+,25+,26+,27+,28-/m1/s1 |
| InChI Key | JVEARGBOXRHBPV-LWQOZJJOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O2 |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/a0839db0-8834-11ee-b0b6-cbad020350ac.jpg "2D Structure of (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.75% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.94% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.16% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.16% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.42% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.43% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.94% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.94% | 94.66% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.76% | 99.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.07% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.61% | 96.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.17% | 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 | 162946342 |
| LOTUS | LTS0076254 |
| wikiData | Q105135627 |