O-Methylcapsicoside A
Internal ID | 1dab8d3d-7c9e-40ec-958e-00c819cdd661 |
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,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-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(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)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)OC |
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(C[C@H]([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]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC |
InChI | InChI=1S/C64H108O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h22-61,65-85H,6-21H2,1-5H3/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+,63+,64?/m1/s1 |
InChI Key | QKQPATPXWFRSQO-VYIDYXGMSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C64H108O35 |
Molecular Weight | 1437.50 g/mol |
Exact Mass | 1436.6671151 g/mol |
Topological Polar Surface Area (TPSA) | 554.00 Ų |
XlogP | -5.10 |
CHEMBL2271371 |
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 | 98.90% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.17% | 96.61% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.33% | 96.21% |
CHEMBL220 | P22303 | Acetylcholinesterase | 94.06% | 94.45% |
CHEMBL237 | P41145 | Kappa opioid receptor | 93.84% | 98.10% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.69% | 97.09% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.24% | 92.86% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.67% | 92.98% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.50% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.51% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.76% | 100.00% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.61% | 93.18% |
CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 90.05% | 92.38% |
CHEMBL204 | P00734 | Thrombin | 89.59% | 96.01% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.45% | 97.29% |
CHEMBL233 | P35372 | Mu opioid receptor | 89.02% | 97.93% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.83% | 98.05% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.27% | 95.36% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.14% | 95.89% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.84% | 95.58% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.71% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.67% | 89.05% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.61% | 97.86% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.85% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.77% | 95.50% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.59% | 91.03% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.48% | 93.56% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 84.27% | 97.79% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.20% | 97.14% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.06% | 96.38% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.77% | 92.50% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.26% | 97.25% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.21% | 96.43% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.85% | 95.38% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.59% | 100.00% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.97% | 92.78% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.93% | 94.08% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
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.
Capsicum annuum |
PubChem | 76334189 |
LOTUS | LTS0176386 |
wikiData | Q105223272 |