Vanicoside E

Details

• Internal ID: fd797a05-e7d5-491e-969c-e4c9047f7b86
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OC1C(OC(C(C1O)OC(=O)C)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)OC(=O)C=CC4=CC=C(C=C4)O)COC(=O)C=CC5=CC=C(C=C5)O)COC(=O)C=CC6=CC(=C(C=C6)O)OC
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OC(=O)C)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC
• InChI: InChI=1S/C53H52O22/c1-30(54)70-49-42(28-68-44(61)24-14-35-10-21-39(59)40(26-35)66-3)72-52(50(48(49)65)71-31(2)55)75-53(29-69-45(62)23-12-33-6-17-37(57)18-7-33)51(73-46(63)25-13-34-8-19-38(58)20-9-34)47(64)41(74-53)27-67-43(60)22-11-32-4-15-36(56)16-5-32/h4-26,41-42,47-52,56-59,64-65H,27-29H2,1-3H3/b22-11+,23-12+,24-14+,25-13+/t41-,42-,47-,48+,49-,50-,51+,52-,53+/m1/s1
• InChI Key: BVUHZOUVUWDZGR-VAHUYREMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₅₂O₂₂
• Molecular Weight: 1041.00 g/mol
• Exact Mass: 1040.29502328 g/mol
• Topological Polar Surface Area (TPSA): 316.00 Ų
• XlogP: 4.80

Synonyms

• BVUHZOUVUWDZGR-VAHUYREMSA-
• 208707-91-9
• InChI=1/C53H52O22/c1-30(54)70-49-42(28-68-44(61)24-14-35-10-21-39(59)40(26-35)66-3)72-52(50(48(49)65)71-31(2)55)75-53(29-69-45(62)23-12-33-6-17-37(57)18-7-33)51(73-46(63)25-13-34-8-19-38(58)20-9-34)47(64)41(74-53)27-67-43(60)22-11-32-4-15-36(56)16-5-32/h4

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	99.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.06%	86.33%
CHEMBL3194	P02766	Transthyretin	94.01%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.98%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.44%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.12%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.73%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.25%	85.14%
CHEMBL4208	P20618	Proteasome component C5	91.06%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.46%	95.50%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	87.52%	97.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.18%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.85%	89.62%
CHEMBL340	P08684	Cytochrome P450 3A4	86.78%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.74%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.77%	97.36%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.50%	85.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.99%	89.67%
CHEMBL5255	O00206	Toll-like receptor 4	82.78%	92.50%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.59%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.38%	91.49%
CHEMBL2581	P07339	Cathepsin D	81.60%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.09%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.06%	95.89%

Plants that contains it

• Persicaria pensylvanica

Cross-Links

• PubChem: 10629901
• LOTUS: LTS0208668
• wikiData: Q104946858