[(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate
| Internal ID | ed5a6d09-2b45-4810-ae7c-b9cf08248c3f |
| 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,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/t15-,16+,17-,19-,21+,22-,23+,25+,26+,27?/m0/s1 |
| InChI Key | FUMILPJJVXGPIT-KUYAAIFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H45O9P |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.28012001 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/7b3a5150-8736-11ee-9ba6-83ba60fe4c23.jpg "2D Structure of [(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] dihydrogen phosphate")
| 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 | 99.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.51% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.46% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 92.25% | 94.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.70% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.82% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.39% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.05% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.04% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.97% | 85.14% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 87.05% | 94.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.77% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.69% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.47% | 89.34% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.43% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.85% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.62% | 93.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.47% | 96.77% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.94% | 97.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.43% | 92.86% |
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 | 133855 |
| LOTUS | LTS0093419 |
| wikiData | Q105105600 |