2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[2-hydroxy-6-[(9S,10R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Internal ID | 67ef8d28-3f38-4545-a290-c3b9f3fe6528 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[2-hydroxy-6-[(9S,10R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C |
SMILES (Isomeric) | CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CC[C@@]4([C@@]3(CC([C@]5(C4CC=C6[C@H]5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C |
InChI | InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)67-43-40(60)37(57)34(54)27(65-43)20-62-41-38(58)35(55)32(52)25(18-49)63-41)22-15-16-46(6)28-12-10-23-24(48(28,8)29(51)17-47(22,46)7)11-14-30(44(23,2)3)66-42-39(59)36(56)33(53)26(19-50)64-42/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21?,22?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,46+,47-,48-/m1/s1 |
InChI Key | KYVIPFHNYCKOMQ-YUCPOPQNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H82O19 |
Molecular Weight | 963.20 g/mol |
Exact Mass | 962.54503038 g/mol |
Topological Polar Surface Area (TPSA) | 318.00 Ų |
XlogP | 0.10 |
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 | 98.58% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.42% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.22% | 96.61% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.55% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.76% | 96.21% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.03% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.66% | 94.45% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.30% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.34% | 93.04% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.95% | 97.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.36% | 95.93% |
CHEMBL1977 | P11473 | Vitamin D receptor | 85.00% | 99.43% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.51% | 92.62% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.14% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.13% | 94.73% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.13% | 100.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.40% | 96.43% |
CHEMBL5028 | O14672 | ADAM10 | 82.13% | 97.50% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.26% | 97.79% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.23% | 94.78% |
CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.20% | 93.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.34% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.31% | 96.47% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.00% | 94.00% |
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.
Siraitia grosvenorii |
PubChem | 138108019 |
LOTUS | LTS0109010 |
wikiData | Q105147964 |