theasaponins E1

Details

• Internal ID: c69b14ba-3b57-4c81-8996-cc078bdd7971
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C
• InChI: InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-/t27?,28-,29+,30-,31?,32?,33-,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50+,51-,52+,53-,55+,56+,57-,58-,59+/m1/s1
• InChI Key: WWVKOCDDDWJQLC-SEBBEXHUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₀O₂₇
• Molecular Weight: 1231.30 g/mol
• Exact Mass: 1230.56694759 g/mol
• Topological Polar Surface Area (TPSA): 424.00 Ų
• XlogP: -0.40

Synonyms

• CHEMBL451530

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.58%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.98%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.68%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.47%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.82%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.37%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.75%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.00%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.68%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.26%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.83%	95.89%
CHEMBL5028	O14672	ADAM10	84.50%	97.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.43%	89.67%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.72%	91.65%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.65%	100.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.46%	89.44%
CHEMBL1937	Q92769	Histone deacetylase 2	82.77%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.61%	97.36%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.08%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	81.95%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.70%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.30%	96.77%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 44566256
• LOTUS: LTS0008156
• wikiData: Q105314362