Clethroidoside E

Details

• Internal ID: d35c998b-1a41-40f9-a679-5a9edd3731a4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C)CO9)O)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C55H90O22/c1-24-34(59)38(63)41(66)45(71-24)77-44-40(65)35(60)26(20-56)72-48(44)74-28-22-69-47(43(37(28)62)76-46-42(67)39(64)36(61)27(73-46)21-68-25(2)57)75-33-12-13-51(7)29(50(33,5)6)10-14-52(8)30(51)11-15-55-31-18-49(3,4)16-17-54(31,23-70-55)32(58)19-53(52,55)9/h24,26-48,56,58-67H,10-23H2,1-9H3/t24-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,51-,52+,53-,54+,55-/m0/s1
• InChI Key: KEJKWEZYXBTIOG-AAALSCGBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₂
• Molecular Weight: 1103.30 g/mol
• Exact Mass: 1102.59237449 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: 0.90

Synonyms

• CHEBI:69605
• CHEMBL1927850
• DTXSID301099314
• Q27137948
• (3beta,16alpha)-13,28-Epoxy-16-hydroxyoleanan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->4)-O-[6-O-acetyl-beta-D-glucopyranosyl-(1-->2)]-alpha-L-arabinopyranoside
• (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl 6-O-acetyl-beta-D-glucopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside
• 1335200-68-4
• 3-O-beta-D-6-acetylglucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta,16alpha-dihydroxyoleanane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	95.26%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.86%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.80%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	92.97%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.30%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.64%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.40%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.33%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.30%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.69%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.99%	95.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.61%	97.53%
CHEMBL5255	O00206	Toll-like receptor 4	86.40%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.86%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.37%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.82%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.66%	100.00%
CHEMBL5028	O14672	ADAM10	83.36%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.33%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.17%	91.24%
CHEMBL1937	Q92769	Histone deacetylase 2	82.68%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.38%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.36%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.01%	89.05%
CHEMBL340	P08684	Cytochrome P450 3A4	81.87%	91.19%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.93%	98.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.24%	96.77%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.11%	97.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.02%	99.17%

Plants that contains it

• Lysimachia clethroides

Cross-Links

• PubChem: 56598063
• NPASS: NPC209798
• ChEMBL: CHEMBL1927850
• LOTUS: LTS0150997
• wikiData: Q27137948