3-Hydroxy-17-(4-hydroxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 4981acda-fc52-412a-a84a-6aebe28147cf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | 3-hydroxy-17-(4-hydroxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-18(2)15-20(31)16-19(3)21-11-12-30(8)26-24(32)17-23-22(9-10-25(33)27(23,4)5)28(26,6)13-14-29(21,30)7/h15,17,19-22,25-26,31,33H,9-14,16H2,1-8H3 |
| InChI Key | CQZMBKGZISMEKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-17-(4-hydroxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/c1236e90-859a-11ee-8f5d-8b78dbcd5c5f.jpg "2D Structure of 3-Hydroxy-17-(4-hydroxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.57% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.89% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.89% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.71% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.32% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.68% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.47% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.72% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.59% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.52% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.42% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.07% | 91.07% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.46% | 85.31% |
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.
| Momordica balsamina |
| PubChem | 75251932 |
| LOTUS | LTS0131486 |
| wikiData | Q104968382 |