(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
Internal ID | 64a8635c-ba1b-40b4-b54d-842d21a49b60 |
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-[[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-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(C(C(C)(C)O)O)O)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@@H](C(C)(C)O)O)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[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)OC4)C)C |
InChI | InChI=1S/C36H60O10/c1-19(16-21(38)29(42)32(4,5)43)20-10-12-34(7)23-11-13-36-24(35(23,18-44-36)15-14-33(20,34)6)8-9-25(31(36,2)3)46-30-28(41)27(40)26(39)22(17-37)45-30/h11,13,19-30,37-43H,8-10,12,14-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,25+,26-,27-,28-,29+,30+,33-,34+,35+,36-/m1/s1 |
InChI Key | PEINIOPDXITOFS-SILYMUMMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H60O10 |
Molecular Weight | 652.90 g/mol |
Exact Mass | 652.41864811 g/mol |
Topological Polar Surface Area (TPSA) | 169.00 Ų |
XlogP | 3.00 |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.15% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 98.46% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.98% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.44% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.65% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.98% | 89.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.67% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.92% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.82% | 92.86% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.32% | 97.14% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.73% | 97.79% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.85% | 95.58% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.71% | 89.05% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.67% | 89.50% |
CHEMBL237 | P41145 | Kappa opioid receptor | 85.22% | 98.10% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.10% | 91.24% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.91% | 91.03% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.57% | 92.88% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.03% | 97.47% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.00% | 96.47% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.81% | 82.50% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.30% | 98.75% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.21% | 96.77% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.37% | 96.21% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.40% | 95.93% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.24% | 92.78% |
CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.16% | 95.00% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.04% | 98.46% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.96% | 93.04% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.89% | 94.78% |
CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.76% | 92.62% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.69% | 95.89% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.21% | 97.29% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 80.18% | 91.49% |
CHEMBL268 | P43235 | Cathepsin K | 80.13% | 96.85% |
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 | 162882164 |
LOTUS | LTS0196309 |
wikiData | Q105207130 |