Gordonoside E

Details

• Internal ID: 83c3cb3a-f043-450e-92f3-f977d422c466
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[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)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C51H76O18/c1-11-24(3)42(62)68-39-40(69-43(63)25(4)12-2)51(23-53)27(19-46(39,5)6)26-13-14-30-47(7)17-16-32(48(8,22-52)29(47)15-18-49(30,9)50(26,10)20-31(51)55)65-45-36(59)37(35(58)38(67-45)41(60)61)66-44-34(57)33(56)28(54)21-64-44/h11-13,22,27-40,44-45,53-59H,14-21,23H2,1-10H3,(H,60,61)/b24-11-,25-12-/t27-,28-,29+,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40-,44-,45+,47-,48-,49+,50+,51-/m0/s1
• InChI Key: AAUXQVKOIMPXKC-NFNBLRENSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₆O₁₈
• Molecular Weight: 977.10 g/mol
• Exact Mass: 976.50316557 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 3.90

Synonyms

• CHEMBL555841

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	98.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.16%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.68%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.99%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.81%	94.33%
CHEMBL4302	P08183	P-glycoprotein 1	87.87%	92.98%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.29%	91.07%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.02%	89.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.85%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.69%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.38%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.06%	99.17%
CHEMBL5028	O14672	ADAM10	84.87%	97.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.30%	89.44%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.22%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.26%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.93%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.60%	100.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.55%	91.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.51%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.44%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.35%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.54%	96.77%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 44140399
• LOTUS: LTS0269055
• wikiData: Q104908372