17-[1-(4-ethyl-4-hydroxy-6-methoxy-5-methyloxan-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 15e4590f-1696-4871-ada1-1c2829e403a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[1-(4-ethyl-4-hydroxy-6-methoxy-5-methyloxan-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CCC1(CC(OC(C1C)OC)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O |
| SMILES (Isomeric) | CCC1(CC(OC(C1C)OC)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O |
| InChI | InChI=1S/C30H48O8/c1-7-29(35)15-24(38-25(37-6)16(29)2)28(5,34)23-9-11-30(36)18-12-20(31)19-13-21(32)22(33)14-26(19,3)17(18)8-10-27(23,30)4/h12,16-17,19,21-25,32-36H,7-11,13-15H2,1-6H3 |
| InChI Key | GYDNXNCALYSJBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O8 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.33491849 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 17-[1-(4-ethyl-4-hydroxy-6-methoxy-5-methyloxan-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/db50ed20-84b3-11ee-bbda-81cc5c86c342.jpg "2D Structure of 17-[1-(4-ethyl-4-hydroxy-6-methoxy-5-methyloxan-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.50% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.01% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.03% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.10% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.78% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.18% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.13% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.47% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.12% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.05% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.77% | 94.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.24% | 94.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.79% | 96.43% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.61% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
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.
| Ajuga reptans |
| PubChem | 74932720 |
| LOTUS | LTS0201248 |
| wikiData | Q105023604 |