Anemarrhenasaponin III
Internal ID | fb2d5056-f45f-4789-b3ec-0e8f7cf113e8 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)OC1 |
InChI | InChI=1S/C39H64O14/c1-17-7-12-39(48-16-17)18(2)25-33(53-39)29(44)26-21-6-5-19-13-20(8-10-37(19,3)22(21)9-11-38(25,26)4)49-36-34(31(46)28(43)24(15-41)51-36)52-35-32(47)30(45)27(42)23(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3 |
InChI Key | FZEHHXRFTMAICH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H64O14 |
Molecular Weight | 756.90 g/mol |
Exact Mass | 756.42960671 g/mol |
Topological Polar Surface Area (TPSA) | 217.00 Ų |
XlogP | 2.30 |
163047-23-2 |
AKOS040760267 |
FS-7263 |
B0005-479886 |
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
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 | 97.32% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.70% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.02% | 97.25% |
CHEMBL237 | P41145 | Kappa opioid receptor | 93.71% | 98.10% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.64% | 89.05% |
CHEMBL233 | P35372 | Mu opioid receptor | 92.47% | 97.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.41% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.58% | 96.61% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.29% | 95.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.76% | 96.21% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.84% | 95.58% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.48% | 92.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.02% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.16% | 94.45% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.58% | 92.94% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.56% | 92.86% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.14% | 97.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.86% | 97.86% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.74% | 95.89% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.10% | 97.33% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.73% | 97.28% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.69% | 97.53% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.48% | 96.77% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.35% | 100.00% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 80.58% | 97.64% |
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.
Anemarrhena asphodeloides |
PubChem | 73092252 |
LOTUS | LTS0229022 |
wikiData | Q105004884 |