3-Hydroxy-4-(hydroxymethyl)-17-(5-methoxy-4-oxoheptan-2-yl)-4,10,13,14-tetramethyl-1,2,3,5,6,7,11,12-octahydrocyclopenta[a]phenanthren-15-one
| Internal ID | 8ea851dd-b549-457d-b07c-8f5b7838fb3f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 3-hydroxy-4-(hydroxymethyl)-17-(5-methoxy-4-oxoheptan-2-yl)-4,10,13,14-tetramethyl-1,2,3,5,6,7,11,12-octahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | CCC(C(=O)CC(C)C1=CC(=O)C2(C1(CCC3=C2CCC4C3(CCC(C4(C)CO)O)C)C)C)OC |
| SMILES (Isomeric) | CCC(C(=O)CC(C)C1=CC(=O)C2(C1(CCC3=C2CCC4C3(CCC(C4(C)CO)O)C)C)C)OC |
| InChI | InChI=1S/C30H46O5/c1-8-23(35-7)22(32)15-18(2)21-16-26(34)30(6)20-9-10-24-27(3,19(20)11-14-29(21,30)5)13-12-25(33)28(24,4)17-31/h16,18,23-25,31,33H,8-15,17H2,1-7H3 |
| InChI Key | FTXIRAJSRDWYAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-4-(hydroxymethyl)-17-(5-methoxy-4-oxoheptan-2-yl)-4,10,13,14-tetramethyl-1,2,3,5,6,7,11,12-octahydrocyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/7a380430-85cf-11ee-bdea-c9a4ceb0cf42.jpg "2D Structure of 3-Hydroxy-4-(hydroxymethyl)-17-(5-methoxy-4-oxoheptan-2-yl)-4,10,13,14-tetramethyl-1,2,3,5,6,7,11,12-octahydrocyclopenta[a]phenanthren-15-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.54% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.32% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.82% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.97% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.92% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.95% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.94% | 92.86% |
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.
| Leopoldia comosa |
| PubChem | 162955439 |
| LOTUS | LTS0115905 |
| wikiData | Q105001445 |