(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 5fe95f65-1b77-4434-b492-5a0d82af2ba0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O9/c1-22(33,14-28)8-7-20(31)25(4,34)19-6-10-26(35)16-11-21(32)27(36)13-18(30)17(29)12-24(27,3)15(16)5-9-23(19,26)2/h11,15,17-20,28-31,33-36H,5-10,12-14H2,1-4H3/t15-,17-,18+,19-,20+,22?,23+,24+,25+,26+,27+/m0/s1 |
| InChI Key | FVXSLSHKONBKBF-HEEVUBGMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H44O9 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/e287e5f0-8586-11ee-9ec7-ffa486d53a9b.jpg "2D Structure of (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.00% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.68% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.66% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.00% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.50% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.03% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.18% | 94.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.35% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.54% | 96.61% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.32% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.37% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.27% | 96.43% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.57% | 98.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.44% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.00% | 93.99% |
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.
| Silene nutans |
| PubChem | 12148979 |
| LOTUS | LTS0048988 |
| wikiData | Q105002962 |