(2R,3R,4S,5S,6R)-2-[[(3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-17-[(2R,4R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 63d200a3-03de-453f-81d8-a094d5954b9f |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-17-[(2R,4R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)CO)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)CO)O)O)O)[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)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)C)C |
InChI | InChI=1S/C42H70O14/c1-20(2)14-22(53-37-34(51)32(49)30(47)27(17-43)55-37)15-21(3)23-10-11-41(7)36-26(54-38-35(52)33(50)31(48)28(18-44)56-38)16-25-24(8-9-29(46)39(25,4)5)42(36,19-45)13-12-40(23,41)6/h14,16,21-24,26-38,43-52H,8-13,15,17-19H2,1-7H3/t21-,22+,23-,24-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37-,38-,40-,41+,42-/m1/s1 |
InChI Key | LSBBAHYFHCJMIN-PEOIUXQLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H70O14 |
Molecular Weight | 799.00 g/mol |
Exact Mass | 798.47655690 g/mol |
Topological Polar Surface Area (TPSA) | 239.00 Ų |
XlogP | 2.20 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.73% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.59% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.86% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.67% | 95.93% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.37% | 90.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.21% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.69% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.05% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.40% | 94.75% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.39% | 97.79% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.11% | 95.50% |
CHEMBL3837 | P07711 | Cathepsin L | 82.94% | 96.61% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.18% | 93.56% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.01% | 100.00% |
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 | 162871196 |
LOTUS | LTS0266765 |
wikiData | Q105156448 |