17-[5-(1,2-Dihydroxy-2-methylpropyl)-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 2d024a80-5c03-4f5b-b1fe-9acb14719af3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[5-(1,2-dihydroxy-2-methylpropyl)-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CCOC1C(CC(O1)C(C(C)(C)O)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C |
| SMILES (Isomeric) | CCOC1C(CC(O1)C(C(C)(C)O)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C |
| InChI | InChI=1S/C32H52O5/c1-9-36-27-19(18-23(37-27)26(34)29(4,5)35)20-12-16-32(8)22-10-11-24-28(2,3)25(33)14-15-30(24,6)21(22)13-17-31(20,32)7/h10,19-21,23-24,26-27,34-35H,9,11-18H2,1-8H3 |
| InChI Key | IMIFPTNQMZAQRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O5 |
| Molecular Weight | 516.80 g/mol |
| Exact Mass | 516.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of 17-[5-(1,2-Dihydroxy-2-methylpropyl)-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/c26190e0-8566-11ee-b4f4-2dc3fdea19f3.jpg "2D Structure of 17-[5-(1,2-Dihydroxy-2-methylpropyl)-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 | 99.53% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.99% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.54% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.62% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.70% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.22% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.56% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.12% | 96.21% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.65% | 89.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.23% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.86% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.69% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.01% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.80% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.71% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.61% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.21% | 93.04% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.59% | 95.00% |
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.
| Dysoxylum malabaricum |
| Toona ciliata |
| PubChem | 22297566 |
| LOTUS | LTS0084991 |
| wikiData | Q105115691 |