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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | b6af8e46-ffe0-4cd3-9c44-82884907e757 |
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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(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)O)O)O)O)O)C)C)CCC(C)COC1C(C(C(C(O1)CO)O)O)O |
SMILES (Isomeric) | CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(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)O)O)O)O)O)C)C)CCC(C)COC1C(C(C(C(O1)CO)O)O)O |
InChI | InChI=1S/C56H92O27/c1-21(19-73-50-44(70)40(66)37(63)31(15-57)77-50)5-8-29-22(2)35-30(76-29)14-27-25-7-6-23-13-24(9-11-55(23,3)26(25)10-12-56(27,35)4)75-52-46(72)42(68)47(34(18-60)80-52)81-54-49(83-53-45(71)41(67)38(64)32(16-58)78-53)48(39(65)33(17-59)79-54)82-51-43(69)36(62)28(61)20-74-51/h21,23-28,30-54,57-72H,5-20H2,1-4H3 |
InChI Key | KSBXIGZXPUDOGY-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C56H92O27 |
Molecular Weight | 1197.30 g/mol |
Exact Mass | 1196.58259765 g/mol |
Topological Polar Surface Area (TPSA) | 425.00 Ų |
XlogP | -2.70 |
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 | 97.33% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.72% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.21% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.71% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 90.72% | 97.79% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.72% | 97.29% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.26% | 96.61% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.67% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.66% | 92.86% |
CHEMBL237 | P41145 | Kappa opioid receptor | 88.61% | 98.10% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.34% | 93.18% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.05% | 91.65% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.71% | 96.38% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.66% | 100.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.18% | 96.47% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 86.59% | 97.64% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.81% | 96.21% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.77% | 95.58% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.75% | 94.00% |
CHEMBL233 | P35372 | Mu opioid receptor | 84.07% | 97.93% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.41% | 92.88% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.93% | 94.75% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.88% | 96.37% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.44% | 96.90% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.00% | 90.71% |
CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.83% | 100.00% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.79% | 91.71% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.53% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.12% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.76% | 92.50% |
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.
Chlorophytum borivilianum |
PubChem | 162925342 |
LOTUS | LTS0190640 |
wikiData | Q105145346 |