2-[4-Hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 87c45537-9670-4c46-aa60-f63152743dd3 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[4-hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-41-36(54)34(52)32(50)28(15-46)59-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)20(3)57-40/h18-42,46-55H,6-17H2,1-5H3 |
InChI Key | ZRLYJZWJVVMIHO-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C45H74O18 |
Molecular Weight | 903.10 g/mol |
Exact Mass | 902.48751551 g/mol |
Topological Polar Surface Area (TPSA) | 276.00 Ų |
XlogP | 0.70 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.91% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.58% | 97.09% |
CHEMBL237 | P41145 | Kappa opioid receptor | 93.27% | 98.10% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.62% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.54% | 95.93% |
CHEMBL233 | P35372 | Mu opioid receptor | 92.23% | 97.93% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 91.99% | 97.86% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.00% | 95.50% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 90.46% | 97.31% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.26% | 96.21% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.10% | 92.86% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.09% | 89.05% |
CHEMBL204 | P00734 | Thrombin | 89.08% | 96.01% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.76% | 95.89% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.74% | 95.58% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.52% | 95.38% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.23% | 92.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.76% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.33% | 86.92% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.70% | 95.83% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.85% | 96.67% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.75% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.37% | 92.94% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.24% | 96.38% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.78% | 97.50% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.63% | 95.36% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.07% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.72% | 94.45% |
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.
Allium tuberosum |
PubChem | 74029865 |
LOTUS | LTS0232747 |
wikiData | Q105382079 |