[(2S,3R,4R,5S,6S)-5-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-[[(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]-6-methyloxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 5349563e-493e-41c9-a678-f850a8a6abc3
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3R,4R,5S,6S)-5-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-[[(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]-6-methyloxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)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)OC)OC(=O)C=CC7=CC(=C(C=C7)O)OC)OC(=O)C
• 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)OC)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)OC(=O)C
• InChI: InChI=1S/C43H50O21/c1-19-35(58-20(2)46)37(60-29(49)11-7-21-5-9-24(47)26(15-21)54-3)38(61-30(50)12-8-22-6-10-25(48)27(16-22)55-4)42(57-19)62-36-23-13-14-56-40(31(23)43(18-45)39(36)64-43)63-41-34(53)33(52)32(51)28(17-44)59-41/h5-16,19,23,28,31-42,44-45,47-48,51-53H,17-18H2,1-4H3/b11-7+,12-8+/t19-,23+,28+,31+,32+,33-,34+,35-,36-,37+,38+,39-,40-,41-,42-,43+/m0/s1
• InChI Key: CHKOSWCJIVBCCY-MXOGJAGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₀O₂₁
• Molecular Weight: 902.80 g/mol
• Exact Mass: 902.28445860 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 0.80

Synonyms

There are no found synonyms.

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	99.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.35%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.31%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.94%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.58%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.17%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.17%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.74%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	88.65%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.46%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.04%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.38%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.02%	90.00%
CHEMBL3194	P02766	Transthyretin	86.31%	90.71%
CHEMBL2581	P07339	Cathepsin D	84.40%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.25%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.42%	95.50%

Plants that contains it

• Gmelina arborea

Cross-Links

• PubChem: 21635727
• LOTUS: LTS0138737
• wikiData: Q104958972