(1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-diol
| Internal ID | 24e555a2-08e7-45a6-afc1-ced29a2b800b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-diol |
| SMILES (Canonical) | CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4O)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)O[C@H]4O)C)C |
| InChI | InChI=1S/C30H48O4/c1-19(9-8-14-25(2,3)33)20-12-15-28(7)21-13-16-30-22(10-11-23(31)26(30,4)5)29(21,24(32)34-30)18-17-27(20,28)6/h8,13-14,16,19-24,31-33H,9-12,15,17-18H2,1-7H3/b14-8+/t19-,20-,21+,22+,23+,24-,27-,28+,29+,30-/m1/s1 |
| InChI Key | PAZKUEDDPDHJSO-NUPIHWCRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-diol](https://plantaedb.com/storage/docs/compounds/2023/11/344d8940-86ba-11ee-8640-4ffd74949759.jpg "2D Structure of (1R,4S,5S,8R,9R,12S,13S,16S,19R)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-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 | 97.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.54% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.34% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.94% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.91% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.57% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.55% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.34% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.32% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.06% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.64% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.42% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.43% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.01% | 99.43% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.35% | 98.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.86% | 91.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.84% | 98.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.12% | 96.61% |
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 | 124928659 |
| LOTUS | LTS0039425 |
| wikiData | Q105204975 |