2-[4-[16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-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 | bafc612f-a3d0-4152-9145-6899a2c4d4b0 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-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(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(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)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
InChI | InChI=1S/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h20-53,57-74H,5-19H2,1-4H3 |
InChI Key | PYVSHVUPVKOSBE-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C56H94O29 |
Molecular Weight | 1231.30 g/mol |
Exact Mass | 1230.58807696 g/mol |
Topological Polar Surface Area (TPSA) | 466.00 Ų |
XlogP | -3.90 |
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 | 98.31% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.58% | 96.61% |
CHEMBL204 | P00734 | Thrombin | 96.26% | 96.01% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.80% | 95.93% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.80% | 92.86% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.30% | 92.98% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.06% | 97.09% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.82% | 96.21% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.48% | 97.29% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.85% | 93.18% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.70% | 100.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.27% | 98.10% |
CHEMBL220 | P22303 | Acetylcholinesterase | 90.25% | 94.45% |
CHEMBL233 | P35372 | Mu opioid receptor | 89.98% | 97.93% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.49% | 95.36% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.16% | 95.58% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.91% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.81% | 90.17% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.50% | 98.05% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.21% | 97.86% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.85% | 95.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.74% | 96.77% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.19% | 97.25% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.74% | 95.89% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.91% | 92.78% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 85.38% | 97.64% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.12% | 97.79% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.96% | 91.03% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.54% | 96.47% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.35% | 89.05% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.31% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.24% | 92.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.56% | 100.00% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.79% | 96.67% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.78% | 92.88% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.54% | 100.00% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.37% | 87.38% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.29% | 93.56% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.03% | 95.38% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.82% | 99.00% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.79% | 99.17% |
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.
Digitalis lanata |
PubChem | 73064462 |
LOTUS | LTS0187701 |
wikiData | Q105216812 |