17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,10,13-tetramethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione
| Internal ID | 6d560253-dcdf-44c4-9477-e19f51f3e49f |
| 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-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,10,13-tetramethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | CC1(C2=CCC3C4CC(C(C4(CC(=O)C3C2(CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C |
| SMILES (Isomeric) | CC1(C2=CCC3C4CC(C(C4(CC(=O)C3C2(CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C |
| InChI | InChI=1S/C29H42O7/c1-25(2,35)11-10-21(33)29(7,36)23-17(30)12-16-15-8-9-20-26(3,4)24(34)19(32)14-28(20,6)22(15)18(31)13-27(16,23)5/h9-11,15-17,19,22-23,30,32,35-36H,8,12-14H2,1-7H3 |
| InChI Key | JTPLNLNCNOCZIB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O7 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,10,13-tetramethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d55715d0-880a-11ee-856c-a9870927a9f3.jpg "2D Structure of 17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,10,13-tetramethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione")
| 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 | 97.50% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.19% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.97% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.02% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.73% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.47% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.02% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.87% | 93.04% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.09% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.50% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.08% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.97% | 85.31% |
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.
| Helicteres angustifolia |
| PubChem | 163066851 |
| LOTUS | LTS0053925 |
| wikiData | Q105134914 |