(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 8c8d62d3-2b17-4183-ae6c-931a00ccc645 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
InChI | InChI=1S/C62H104O33/c1-22(20-83-54-46(78)41(73)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)43(75)51(35(19-67)89-56)92-59-53(52(40(72)33(17-65)88-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)44(76)50(34(18-66)90-58)91-57-47(79)42(74)39(71)32(16-64)87-57/h22-59,63-82H,5-21H2,1-4H3/t22-,23+,24+,25+,26-,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+,56-,57+,58+,59+,60+,61+,62+/m1/s1 |
InChI Key | LBLYBYTZXWQUGX-HOYNWAOBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C62H104O33 |
Molecular Weight | 1377.50 g/mol |
Exact Mass | 1376.6459858 g/mol |
Topological Polar Surface Area (TPSA) | 525.00 Ų |
XlogP | -5.10 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.31% | 92.86% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.58% | 96.61% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.25% | 95.93% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.11% | 97.29% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.97% | 92.98% |
CHEMBL233 | P35372 | Mu opioid receptor | 92.75% | 97.93% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.49% | 98.10% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.65% | 96.21% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.69% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.63% | 100.00% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 90.48% | 97.64% |
CHEMBL204 | P00734 | Thrombin | 89.94% | 96.01% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.86% | 95.36% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.51% | 95.58% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.48% | 93.18% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.82% | 96.77% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.34% | 98.05% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.05% | 89.05% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.01% | 97.79% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.57% | 95.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.34% | 96.47% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.29% | 97.86% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.80% | 91.24% |
CHEMBL220 | P22303 | Acetylcholinesterase | 84.19% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.11% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.04% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.06% | 100.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.74% | 100.00% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.61% | 87.38% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.18% | 89.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.03% | 92.88% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.03% | 93.56% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.96% | 92.78% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.65% | 98.46% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.61% | 80.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.52% | 92.94% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.43% | 97.50% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.41% | 96.67% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.19% | 97.14% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.79% | 91.03% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.38% | 92.32% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.15% | 99.17% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 80.13% | 98.35% |
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.
Capsicum annuum |
PubChem | 163019309 |
LOTUS | LTS0223260 |
wikiData | Q105149452 |