Charantoside I
Internal ID | 9fd8c519-404f-48b8-bf1b-058ba74c84b0 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC(CC=CC(=C)C)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4OC)C)C |
SMILES (Isomeric) | C[C@H](C/C=C/C(=C)C)[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]4OC)C)C |
InChI | InChI=1S/C37H58O8/c1-21(2)10-9-11-22(3)23-14-16-35(7)25-15-17-37-26(36(25,32(42-8)45-37)19-18-34(23,35)6)12-13-27(33(37,4)5)44-31-30(41)29(40)28(39)24(20-38)43-31/h9-10,15,17,22-32,38-41H,1,11-14,16,18-20H2,2-8H3/b10-9+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,34-,35+,36+,37-/m1/s1 |
InChI Key | XTMJHIYXJLZGJC-CGLOHJMOSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C37H58O8 |
Molecular Weight | 630.80 g/mol |
Exact Mass | 630.41316880 g/mol |
Topological Polar Surface Area (TPSA) | 118.00 Ų |
XlogP | 6.30 |
CHEMBL411796 |
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 | 99.45% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.88% | 96.61% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.55% | 95.89% |
CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 93.73% | 97.88% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.56% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.75% | 97.28% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.99% | 92.62% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.70% | 97.47% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.52% | 91.24% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.62% | 95.83% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.87% | 91.07% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.46% | 91.03% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.73% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.01% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.61% | 100.00% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.68% | 97.31% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.66% | 93.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.44% | 96.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.33% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.26% | 89.00% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.13% | 97.50% |
CHEMBL1977 | P11473 | Vitamin D receptor | 80.74% | 99.43% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.15% | 100.00% |
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.
Momordica charantia |
PubChem | 23626009 |
LOTUS | LTS0186419 |
wikiData | Q105341663 |