3,4,6-Trihydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
| Internal ID | 580042c3-4bc6-4adb-9b9c-1b1b67b72b63 |
| 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 | 3,4,6-trihydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O5/c1-15(14-28)6-5-7-16(2)19-13-22(31)23-17-12-21(30)24-25(32)20(29)9-11-26(24,3)18(17)8-10-27(19,23)4/h15-16,18-21,24-25,28-30,32H,5-14H2,1-4H3 |
| InChI Key | JOAPSFJTOPVEGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O5 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of 3,4,6-Trihydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/ba2ccb60-85fa-11ee-a42d-0d756a77bb16.jpg "2D Structure of 3,4,6-Trihydroxy-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.78% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.12% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.55% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.79% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.16% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.66% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.91% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.87% | 94.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.35% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.37% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.88% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.00% | 93.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.74% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.70% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.28% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.85% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.73% | 100.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.41% | 96.33% |
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.
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| There are no matching plants. |
| PubChem | 73096505 |
| LOTUS | LTS0069536 |
| wikiData | Q105132210 |