4-[3-hydroxy-2-oxo-3-(2,3,12,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one
| Internal ID | 3c02b7da-9ae2-47cc-a472-564872b0b6aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-[3-hydroxy-2-oxo-3-(2,3,12,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one |
| SMILES (Canonical) | CC1C(C(OC1=O)C)CC(=O)C(C)(C2CCC3(C2(C(CC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)O)C)O)O |
| SMILES (Isomeric) | CC1C(C(OC1=O)C)CC(=O)C(C)(C2CCC3(C2(C(CC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)O)C)O)O |
| InChI | InChI=1S/C29H42O9/c1-13-15(14(2)38-25(13)35)8-24(34)28(5,36)22-6-7-29(37)17-9-19(30)18-10-20(31)21(32)12-26(18,3)16(17)11-23(33)27(22,29)4/h9,13-16,18,20-23,31-33,36-37H,6-8,10-12H2,1-5H3 |
| InChI Key | LKASFPCLRAJWSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of 4-[3-hydroxy-2-oxo-3-(2,3,12,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1b3b6580-85bc-11ee-9c5d-8f4fd9e98356.jpg "2D Structure of 4-[3-hydroxy-2-oxo-3-(2,3,12,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-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 | 99.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.60% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.34% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.07% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.52% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.44% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.24% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.94% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.72% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.78% | 91.07% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.51% | 86.92% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.37% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.46% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.46% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
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 |
| Capsicum annuum |
| PubChem | 162944383 |
| LOTUS | LTS0076105 |
| wikiData | Q105173535 |