(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
Internal ID | 8ec37942-4d40-4c3a-bad8-74da2eef81e6 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-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)OC)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)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=CC5([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/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,35-,36+,37+,38?/m1/s1 |
InChI Key | JYKQEJLWLRMCRC-JSYOCNMTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H62O9 |
Molecular Weight | 662.90 g/mol |
Exact Mass | 662.43938355 g/mol |
Topological Polar Surface Area (TPSA) | 127.00 Ų |
XlogP | 5.10 |
There are no found synonyms. |
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 | 98.63% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.28% | 96.61% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.93% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.55% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.52% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 93.36% | 98.95% |
CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 92.48% | 97.88% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 91.22% | 97.79% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.60% | 100.00% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.36% | 91.03% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.12% | 91.24% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.11% | 97.28% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.79% | 92.62% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.06% | 92.88% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.94% | 91.07% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.65% | 97.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.64% | 86.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.90% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.57% | 95.56% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.23% | 100.00% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.02% | 97.47% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.78% | 98.05% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.69% | 95.83% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.43% | 92.86% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.23% | 95.50% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.11% | 97.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.54% | 100.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.27% | 96.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.02% | 97.36% |
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 | 163186611 |
LOTUS | LTS0211380 |
wikiData | Q105137075 |