(3S,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
Internal ID | ca284d72-c338-4651-a20c-81dd36b15ccd |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | (3S,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
SMILES (Canonical) | CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5C(=O)C=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)O)C)C |
SMILES (Isomeric) | C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5C(=O)C=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)O)C)C |
InChI | InChI=1S/C60H100O30/c1-22(9-11-34(57(4,5)80)89-55-49(90-54-48(79)42(73)37(68)29(19-63)85-54)44(75)39(70)31(87-55)21-82-52-46(77)41(72)36(67)28(18-62)84-52)23-13-14-58(6)50-26(64)15-25-24(60(50,8)32(65)16-59(23,58)7)10-12-33(56(25,2)3)88-53-47(78)43(74)38(69)30(86-53)20-81-51-45(76)40(71)35(66)27(17-61)83-51/h15,22-24,27-55,61-63,65-80H,9-14,16-21H2,1-8H3/t22-,23-,24-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51-,52-,53+,54+,55+,58+,59-,60-/m1/s1 |
InChI Key | KKPUJPQFRHRSKB-KFRDNEJOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C60H100O30 |
Molecular Weight | 1301.40 g/mol |
Exact Mass | 1300.62994177 g/mol |
Topological Polar Surface Area (TPSA) | 494.00 Ų |
XlogP | -4.70 |
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 | 98.85% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.12% | 96.61% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 92.47% | 94.78% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.45% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
CHEMBL220 | P22303 | Acetylcholinesterase | 91.29% | 94.45% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.97% | 93.04% |
CHEMBL1871 | P10275 | Androgen Receptor | 89.52% | 96.43% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.38% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.21% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.90% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.20% | 97.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.68% | 94.73% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.92% | 98.05% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.84% | 97.36% |
CHEMBL5028 | O14672 | ADAM10 | 83.66% | 97.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.52% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.29% | 96.21% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.20% | 96.90% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.10% | 94.45% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.97% | 92.62% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.04% | 94.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.38% | 92.50% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.32% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.29% | 95.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.24% | 96.47% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.13% | 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.
Siraitia grosvenorii |
PubChem | 102086513 |
LOTUS | LTS0193482 |
wikiData | Q105142306 |