(3S,8R,9S,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-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 | 8e68d414-b697-45ba-b2c9-48836ad396f3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (3S,8R,9S,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-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=CC(C)(C)O)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4C3CC[C@@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-19(10-9-14-26(2,3)33)20-13-15-30(8)25-23(31)18-22-21(11-12-24(32)27(22,4)5)28(25,6)16-17-29(20,30)7/h9,14,18-21,24-25,32-33H,10-13,15-17H2,1-8H3/b14-9+/t19-,20-,21?,24+,25-,28+,29-,30+/m1/s1 |
| InChI Key | CFQGYRORPAAHOS-CMTOHFKOSA-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 | 6.30 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9S,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-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/eef8d4d0-8761-11ee-a319-13b1d3cfb60d.jpg "2D Structure of (3S,8R,9S,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.79% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.57% | 94.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.30% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 88.15% | 99.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.69% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.82% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.15% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.84% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.46% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.93% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.68% | 89.34% |
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 charantia |
| PubChem | 163189680 |
| LOTUS | LTS0064031 |
| wikiData | Q104956879 |