Qujvlurirpuwbr-ifwuamlasa-

Details

• Internal ID: 4f6e8892-affd-442b-96e3-8589546b81eb
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(2S,3R,4R,5R,6S)-4-hydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)OC(=O)C=CC7=CC=C(C=C7)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O
• InChI: InChI=1S/C39H44O18/c1-18-32(53-25(44)12-6-19-2-8-21(42)9-3-19)31(49)34(54-26(45)13-7-20-4-10-22(43)11-5-20)38(51-18)55-33-23-14-15-50-36(27(23)39(17-41)35(33)57-39)56-37-30(48)29(47)28(46)24(16-40)52-37/h2-15,18,23-24,27-38,40-43,46-49H,16-17H2,1H3/b12-6+,13-7+/t18-,23+,24+,27+,28+,29-,30+,31+,32-,33-,34+,35-,36-,37-,38-,39+/m0/s1
• InChI Key: QUJVLURIRPUWBR-IFWUAMLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₄O₁₈
• Molecular Weight: 800.80 g/mol
• Exact Mass: 800.25276455 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 0.30

Synonyms

• InChI=1/C39H44O18/c1-18-32(53-25(44)12-6-19-2-8-21(42)9-3-19)31(49)34(54-26(45)13-7-20-4-10-22(43)11-5-20)38(51-18)55-33-23-14-15-50-36(27(23)39(17-41)35(33)57-39)56-37-30(48)29(47)28(46)24(16-40)52-37/h2-15,18,23-24,27-38,40-43,46-49H,16-17H2,1H3/b12-6+,

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	99.05%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.88%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.25%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.43%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.23%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.51%	97.36%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.69%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.89%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.58%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.38%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.44%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.92%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.58%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.41%	94.45%
CHEMBL3194	P02766	Transthyretin	80.81%	90.71%

Plants that contains it

• Gmelina arborea

Cross-Links

• PubChem: 21635728
• LOTUS: LTS0137841
• wikiData: Q105228231