[(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 21f662ef-2def-4581-9f68-a51d91b69613 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-23(36-17(3)30)22(32)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28+,29+/m0/s1 |
| InChI Key | VHEGDZJYISHSNW-FFVARVJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O7 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a8643b40-8573-11ee-88f0-91ba1a9f6d9c.jpg "2D Structure of [(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| 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 | 99.82% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.99% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.66% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.04% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.86% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.83% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.33% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.96% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.80% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.69% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.20% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.16% | 94.66% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.93% | 94.78% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.20% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.92% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.14% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.21% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.04% | 93.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.86% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163194468 |
| LOTUS | LTS0076769 |
| wikiData | Q105286351 |