(13S,14E,15S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-ethylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione

Details

• Internal ID: 0103edf6-f83b-4e18-ac4d-a5560517f9b0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (13S,14E,15S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-ethylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione
• SMILES (Canonical): CC=C1C2CC(=O)OCCC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC=C(CCOC(=O)C2=COC1OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C=C5
• SMILES (Isomeric): C/C=C/1\[C@@H]2CC(=O)OCCC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC=C(CCOC(=O)C2=CO[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=C5
• InChI: InChI=1S/C44H56O23/c1-2-22-23-14-30(48)58-11-10-20-5-8-25(62-42-36(54)34(52)31(49)27(15-45)63-42)26(13-20)61-21-6-3-19(4-7-21)9-12-59-40(57)24(23)18-60-41(22)67-44-38(56)39(33(51)29(17-47)65-44)66-43-37(55)35(53)32(50)28(16-46)64-43/h2-8,13,18,23,27-29,31-39,41-47,49-56H,9-12,14-17H2,1H3/b22-2+/t23-,27+,28+,29+,31+,32+,33+,34-,35-,36+,37+,38+,39-,41-,42+,43-,44-/m0/s1
• InChI Key: GVYVLJGVWQJAKN-MRIHACLQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₆O₂₃
• Molecular Weight: 952.90 g/mol
• Exact Mass: 952.32123803 g/mol
• Topological Polar Surface Area (TPSA): 349.00 Ų
• XlogP: -1.90

Synonyms

• CHEBI:197419
• (13S,14E,15S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-ethylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.48%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.62%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	93.90%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.16%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.17%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.13%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.04%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	85.56%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.02%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.27%	94.00%

Plants that contains it

• Fraxinus insularis

Cross-Links

• PubChem: 100926587
• LOTUS: LTS0095933
• wikiData: Q105022048