17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
| Internal ID | 7330e1e3-719b-4d3f-9408-20f0718a7274 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol |
| SMILES (Canonical) | CC(C)C(=C)CC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C)O |
| SMILES (Isomeric) | CC(C)C(=C)CC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C)O |
| InChI | InChI=1S/C28H46O3/c1-16(2)17(3)15-25(30)18(4)20-9-10-21-19-7-8-23-26(31)24(29)12-14-28(23,6)22(19)11-13-27(20,21)5/h8,16,18-22,24-26,29-31H,3,7,9-15H2,1-2,4-6H3 |
| InChI Key | NJBMGUDGYKNMIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of 17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/b7abb260-85ef-11ee-a3ca-095e6da6b4ca.jpg "2D Structure of 17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol")
| 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 | 98.73% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.39% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.15% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.73% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.68% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.16% | 96.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.07% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.66% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.47% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
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.
| Aglaia rubiginosa |
| Trichilia pallida |
| PubChem | 85813903 |
| LOTUS | LTS0094701 |
| wikiData | Q104172550 |