3,5,6-trihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
| Internal ID | 64496e32-11d8-45ec-af34-8faa62992610 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 3,5,6-trihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(C(=O)CC(C4)O)C)O)O)C |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(C(=O)CC(C4)O)C)O)O)C |
| InChI | InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3 |
| InChI Key | NGKGCAWHVVDTNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O4 |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of 3,5,6-trihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/9da274c0-86bb-11ee-9cd9-570279d427bb.jpg "2D Structure of 3,5,6-trihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-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 | 94.86% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.62% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.51% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.13% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.55% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.50% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.60% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.78% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.74% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.29% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.12% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.51% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.87% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.89% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.15% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.59% | 98.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.58% | 94.75% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.55% | 95.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.37% | 85.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.81% | 90.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.58% | 93.31% |
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.
| There are no matching plants. |
| PubChem | 73122916 |
| LOTUS | LTS0199776 |
| wikiData | Q105178973 |