(3S,7S,8S,9S,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | 929d70e5-6a13-48e6-a1f1-218a7a9890a4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (3S,7S,8S,9S,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | CC(CC=CC(=C)C)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)O)C)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C)C)C |
| InChI | InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-14-15-30(8)26-24(31)18-23-22(12-13-25(32)27(23,4)5)28(26,6)16-17-29(21,30)7/h9-10,18,20-22,24-26,31-32H,1,11-17H2,2-8H3/b10-9+/t20-,21-,22-,24+,25+,26+,28+,29-,30+/m1/s1 |
| InChI Key | DTWHUIBEZJGCNK-BNMBVFCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of (3S,7S,8S,9S,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/9728dd40-8554-11ee-b94e-d3ba9930604c.jpg "2D Structure of (3S,7S,8S,9S,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.66% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.80% | 94.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 90.44% | 99.43% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.43% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.12% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.24% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.32% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.97% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.66% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.44% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.34% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.27% | 91.03% |
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 | 162994465 |
| LOTUS | LTS0165382 |
| wikiData | Q104989055 |