Aesculioside Ie

Details

• Internal ID: a6537646-d7f4-46ca-8efd-ab1fa5e9eb2b
• 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)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(O7)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)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](O7)CO)O)O)O
• InChI: InChI=1S/C41H66O16/c1-36(2)13-19-18-7-8-22-37(3)11-10-24(55-35-28(49)29(27(48)30(57-35)33(52)53)56-34-26(47)25(46)20(15-42)54-34)38(4,16-43)21(37)9-12-39(22,5)40(18,6)14-23(45)41(19,17-44)32(51)31(36)50/h7,19-32,34-35,42-51H,8-17H2,1-6H3,(H,52,53)/t19-,20-,21+,22+,23+,24-,25-,26+,27-,28+,29-,30-,31-,32-,34-,35+,37-,38+,39+,40+,41-/m0/s1
• InChI Key: GCGMNWIKLNHQRV-RJSCTWHOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₆
• Molecular Weight: 815.00 g/mol
• Exact Mass: 814.43508601 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: 1.10

Synonyms

• CHEMBL1095022

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	95.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.98%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.15%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.17%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.04%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.84%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.93%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.22%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.46%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.10%	89.00%
CHEMBL5028	O14672	ADAM10	81.92%	97.50%

Plants that contains it

• Aesculus pavia

Cross-Links

• PubChem: 46888304
• LOTUS: LTS0078156
• wikiData: Q105006278