[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-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]oxan-2-yl]methyl acetate
Internal ID | b31eb224-46f9-41e8-98e0-86a2f0638ecc |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-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]oxan-2-yl]methyl acetate |
SMILES (Canonical) | CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC4)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=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC4)C)C |
InChI | InChI=1S/C45H68O12/c1-26(14-13-19-40(6,7)50-12)31-17-20-43(11)33-18-21-45-34(44(33,25-52-45)23-22-42(31,43)10)15-16-35(41(45,8)9)57-39-38(55-30(5)49)37(54-29(4)48)36(53-28(3)47)32(56-39)24-51-27(2)46/h13,18-19,21,26,31-39H,14-17,20,22-25H2,1-12H3/b19-13+/t26-,31-,32-,33+,34+,35+,36-,37-,38-,39+,42-,43+,44+,45-/m1/s1 |
InChI Key | OMGGPLTZARDXEH-SFFZUTDPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H68O12 |
Molecular Weight | 801.00 g/mol |
Exact Mass | 800.47107760 g/mol |
Topological Polar Surface Area (TPSA) | 142.00 Ų |
XlogP | 6.90 |
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 | 99.45% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.12% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.73% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.25% | 95.89% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.50% | 97.28% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.47% | 100.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.77% | 96.77% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.38% | 93.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.86% | 86.33% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.09% | 89.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.07% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.18% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.12% | 92.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.08% | 92.62% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.18% | 96.47% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.84% | 91.07% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.56% | 98.75% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.61% | 91.03% |
CHEMBL5028 | O14672 | ADAM10 | 84.19% | 97.50% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.69% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.17% | 97.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.25% | 95.56% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.10% | 94.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.21% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.98% | 91.24% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.67% | 94.05% |
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 | 162915460 |
LOTUS | LTS0234310 |
wikiData | Q105194326 |