(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3R,6S)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | bca628e4-842f-4c3c-91ba-54dcd10805ce |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3R,6S)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O7/c1-23(32,15-28)9-8-22(31)26(4,33)21-7-12-27(34)18-14-20(30)19-13-16(29)5-10-24(19,2)17(18)6-11-25(21,27)3/h14,16-17,19,21-22,28-29,31-34H,5-13,15H2,1-4H3/t16-,17-,19-,21-,22+,23-,24+,25+,26+,27+/m0/s1 |
| InChI Key | BIKLGOJMOZLAIG-KBDIOHBFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O7 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3R,6S)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1618a040-874a-11ee-828a-373be9505c87.jpg "2D Structure of (3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3R,6S)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.91% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.23% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.19% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.37% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.58% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.16% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.45% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.98% | 94.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.05% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.46% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.94% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.61% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.28% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.28% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.69% | 86.33% |
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 viridiflora |
| PubChem | 163023130 |
| LOTUS | LTS0128365 |
| wikiData | Q104936573 |