[4,5-Dihydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 6f8e7513-31a0-4368-806c-aef34035443c
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [4,5-dihydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3-hydroxy-4-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)O)O)OC(=O)C=CC6=CC(=C(C=C6)OC)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)OC)O
• InChI: InChI=1S/C31H40O17/c1-12-25(45-18(35)6-4-13-3-5-16(41-2)15(34)9-13)22(38)24(40)29(43-12)46-26-14-7-8-42-28(19(14)31(11-33)27(26)48-31)47-30-23(39)21(37)20(36)17(10-32)44-30/h3-9,12,14,17,19-30,32-34,36-40H,10-11H2,1-2H3
• InChI Key: VEBQLXDMHALCLY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₇
• Molecular Weight: 684.60 g/mol
• Exact Mass: 684.22654980 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: -2.00

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	99.56%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.49%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.69%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.43%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.77%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.30%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	93.57%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.91%	92.94%
CHEMBL3194	P02766	Transthyretin	90.59%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.77%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.78%	97.36%
CHEMBL4208	P20618	Proteasome component C5	87.74%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.25%	86.92%
CHEMBL2581	P07339	Cathepsin D	85.88%	98.95%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.68%	98.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.36%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	82.31%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.69%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.17%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.90%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.85%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.51%	94.00%

Plants that contains it

• Scrophularia nodosa
• Verbascum thapsus

Cross-Links

• PubChem: 163039450
• LOTUS: LTS0098691
• wikiData: Q105284501