[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-hydroxy-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 | 3ae14ec2-facf-48a0-93a4-6ecfe746e826 |
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-hydroxy-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)O)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)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)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC4)C)C |
InChI | InChI=1S/C44H66O12/c1-25(13-12-18-39(6,7)49)30-16-19-42(11)32-17-20-44-33(43(32,24-51-44)22-21-41(30,42)10)14-15-34(40(44,8)9)56-38-37(54-29(5)48)36(53-28(4)47)35(52-27(3)46)31(55-38)23-50-26(2)45/h12,17-18,20,25,30-38,49H,13-16,19,21-24H2,1-11H3/b18-12+/t25-,30-,31-,32+,33+,34+,35-,36-,37-,38+,41-,42+,43+,44-/m1/s1 |
InChI Key | AOOVSOSBQZZYPP-JZIMOXMPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H66O12 |
Molecular Weight | 787.00 g/mol |
Exact Mass | 786.45542754 g/mol |
Topological Polar Surface Area (TPSA) | 153.00 Ų |
XlogP | 6.30 |
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 | 99.37% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.89% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.46% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.14% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.05% | 96.77% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.69% | 93.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.63% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.44% | 89.50% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.22% | 97.28% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.32% | 100.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.97% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.90% | 86.33% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.76% | 96.47% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.54% | 92.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.56% | 92.62% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.28% | 98.75% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.97% | 91.07% |
CHEMBL5028 | O14672 | ADAM10 | 83.62% | 97.50% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.26% | 89.05% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.67% | 95.56% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.23% | 82.50% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.17% | 93.04% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.81% | 91.03% |
CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.69% | 94.05% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.25% | 94.33% |
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 | 163003632 |
LOTUS | LTS0261900 |
wikiData | Q104915848 |