(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | b79f80e3-67e9-4bba-9ad3-a4582c774f69 |
| 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,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)22-7-8-28(35)17-11-18(29)16-10-19(30)20(31)12-25(16,4)24(17)21(32)13-26(22,28)5/h11,14-16,19-24,30-35H,7-10,12-13H2,1-6H3/t15-,16+,19-,20+,21-,22+,23-,24-,25+,26-,27-,28-/m1/s1 |
| InChI Key | SNXLRGKKELEIRO-SRBNXTJBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H46O7 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-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/d4de2ba0-85ef-11ee-8739-7b8714e228ed.jpg "2D Structure of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.62% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.62% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.26% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.62% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.35% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.58% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.78% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.09% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.51% | 91.07% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.50% | 90.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.74% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.22% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.94% | 93.04% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.89% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.48% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.44% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.51% | 93.56% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 80.09% | 100.00% |
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 | 162902952 |
| LOTUS | LTS0101407 |
| wikiData | Q105256747 |