[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4R,6R)-6-[(3S,7S,8S,9R,10S,13R,14S,17R)-3,7-diacetyloxy-9-formyl-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl]oxyoxan-2-yl]methyl acetate
Internal ID | 1f335a73-8e6e-4669-b031-88a0600b667e |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4R,6R)-6-[(3S,7S,8S,9R,10S,13R,14S,17R)-3,7-diacetyloxy-9-formyl-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl]oxyoxan-2-yl]methyl acetate |
SMILES (Canonical) | CC(CC(C=C(C)C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)OC(=O)C)OC(=O)C)C=O)C)C |
SMILES (Isomeric) | C[C@H](C[C@H](C=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@H]2CC[C@@]3([C@@]2(CC[C@@]4([C@H]3[C@H](C=C5[C@@H]4CC[C@@H](C5(C)C)OC(=O)C)OC(=O)C)C=O)C)C |
InChI | InChI=1S/C48H70O15/c1-25(2)20-33(62-44-42(61-32(9)55)41(60-31(8)54)40(59-30(7)53)38(63-44)23-56-27(4)50)21-26(3)34-16-17-47(13)43-37(57-28(5)51)22-36-35(48(43,24-49)19-18-46(34,47)12)14-15-39(45(36,10)11)58-29(6)52/h20,22,24,26,33-35,37-44H,14-19,21,23H2,1-13H3/t26-,33+,34-,35+,37+,38-,39+,40-,41+,42-,43+,44-,46-,47+,48-/m1/s1 |
InChI Key | VGTDZFBSFHNWKW-DDFNZWSLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H70O15 |
Molecular Weight | 887.10 g/mol |
Exact Mass | 886.47147152 g/mol |
Topological Polar Surface Area (TPSA) | 193.00 Ų |
XlogP | 6.60 |
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 | 99.04% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 88.39% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.25% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.76% | 90.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.02% | 91.19% |
CHEMBL268 | P43235 | Cathepsin K | 85.90% | 96.85% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.34% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.21% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 83.80% | 97.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.81% | 97.09% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.76% | 92.62% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.57% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.09% | 86.33% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.40% | 93.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.39% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.33% | 95.93% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.04% | 92.50% |
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 | 162995035 |
LOTUS | LTS0115833 |
wikiData | Q105286040 |