[17-(2,6-dihydroxy-6-methyl-3-phosphonooxyheptan-2-yl)-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | d541d131-74e9-4e00-868a-425e3e0b6c7b |
| 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 | [17-(2,6-dihydroxy-6-methyl-3-phosphonooxyheptan-2-yl)-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H47O11P/c1-16(30)39-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)35)28(6,34)24(40-41(36,37)38)9-10-25(2,3)33/h13,17,19,21-24,32-35H,7-12,14-15H2,1-6H3,(H2,36,37,38) |
| InChI Key | VQZIEELVORGXOR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H47O11P |
| Molecular Weight | 602.60 g/mol |
| Exact Mass | 602.28559931 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [17-(2,6-dihydroxy-6-methyl-3-phosphonooxyheptan-2-yl)-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/de7d3a30-861c-11ee-95f1-37b2af70d398.jpg "2D Structure of [17-(2,6-dihydroxy-6-methyl-3-phosphonooxyheptan-2-yl)-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.95% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.75% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.80% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.38% | 94.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.19% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.71% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.93% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.10% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.80% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.34% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.97% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.89% | 89.50% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.70% | 94.01% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.62% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.28% | 96.61% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.24% | 94.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.25% | 98.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.96% | 91.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.56% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.35% | 96.38% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.05% | 85.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.70% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.08% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163076236 |
| LOTUS | LTS0192860 |
| wikiData | Q105291634 |