5,6-dimethyl-2-(3,5,8-trihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one
| Internal ID | d96eecec-852a-4505-b6e5-d2446648d9be |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 5,6-dimethyl-2-(3,5,8-trihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one |
| SMILES (Canonical) | CC(C)C(C)CC(=O)C(C)C1CCC2C1(CCC3C2(C=CC4(C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | CC(C)C(C)CC(=O)C(C)C1CCC2C1(CCC3C2(C=CC4(C3(CCC(C4)O)C)O)O)C |
| InChI | InChI=1S/C28H46O4/c1-17(2)18(3)15-22(30)19(4)21-7-8-23-25(21,5)11-10-24-26(6)12-9-20(29)16-27(26,31)13-14-28(23,24)32/h13-14,17-21,23-24,29,31-32H,7-12,15-16H2,1-6H3 |
| InChI Key | ZRGWVHMNUYCRPZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of 5,6-dimethyl-2-(3,5,8-trihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/712f2110-8666-11ee-b4ed-7f2ba6670d15.jpg "2D Structure of 5,6-dimethyl-2-(3,5,8-trihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.25% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.17% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.56% | 96.61% |
| CHEMBL268 | P43235 | Cathepsin K | 90.35% | 96.85% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.92% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.10% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.99% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.72% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.19% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.18% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.26% | 93.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.75% | 97.28% |
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.
| Ligularia nanchuanica |
| PubChem | 163046120 |
| LOTUS | LTS0154355 |
| wikiData | Q105381971 |