(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-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 | 8cd8d21a-0eee-485f-ba23-2859ccf94a13 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-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(C=C(C)C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C |
SMILES (Isomeric) | C[C@H](C[C@@H](C=C(C)C)OC)[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)OC4)C)C |
InChI | InChI=1S/C37H60O8/c1-21(2)17-23(42-8)18-22(3)24-11-13-35(7)26-12-14-37-27(36(26,20-43-37)16-15-34(24,35)6)9-10-28(33(37,4)5)45-32-31(41)30(40)29(39)25(19-38)44-32/h12,14,17,22-32,38-41H,9-11,13,15-16,18-20H2,1-8H3/t22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32+,34-,35+,36+,37-/m1/s1 |
InChI Key | NMIXDARFKVGBJR-KOIMIAIZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H60O8 |
Molecular Weight | 632.90 g/mol |
Exact Mass | 632.42881887 g/mol |
Topological Polar Surface Area (TPSA) | 118.00 Ų |
XlogP | 5.70 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.28% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.26% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.13% | 89.05% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.09% | 97.53% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.48% | 97.25% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.04% | 97.47% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.15% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.30% | 100.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 85.65% | 98.10% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.84% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.63% | 92.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.60% | 97.14% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.58% | 89.50% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.30% | 95.58% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.70% | 95.56% |
CHEMBL268 | P43235 | Cathepsin K | 82.65% | 96.85% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.10% | 97.28% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.03% | 100.00% |
CHEMBL3837 | P07711 | Cathepsin L | 80.86% | 96.61% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.59% | 92.86% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.48% | 93.00% |
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 | 162855471 |
LOTUS | LTS0205034 |
wikiData | Q105181805 |