17-(3,4-Dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | cf1452a2-5f6f-4338-b674-8329f98ce12a |
| 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-(3,4-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C)CC(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| SMILES (Isomeric) | CC(C)CC(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| InChI | InChI=1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3 |
| InChI Key | YNZRNENZMVIPBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O5 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 17-(3,4-Dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/ef76c8c0-8549-11ee-b8ba-b75602c1c943.jpg "2D Structure of 17-(3,4-Dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-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 | 98.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.94% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.54% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.21% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.83% | 85.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.69% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.61% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.71% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.22% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.34% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.83% | 98.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.75% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.38% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.83% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.82% | 94.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.78% | 97.79% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.94% | 83.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.15% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.74% | 97.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.62% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.52% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.76% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.28% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.44% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.03% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.94% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.67% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.36% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.17% | 89.34% |
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.
| Ipomoea purpurea |
| Senna tora |
| PubChem | 13982109 |
| LOTUS | LTS0132179 |
| wikiData | Q105351190 |