5,6-Dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene]cyclohex-4-ene-1,3-dione

Details

• Internal ID: 247427d9-d36a-4104-8464-647f2f18563e
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: 5,6-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene]cyclohex-4-ene-1,3-dione
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O
• InChI: InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2
• InChI Key: WLYGSPLCNKYESI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₂O₂₂
• Molecular Weight: 910.80 g/mol
• Exact Mass: 910.21677296 g/mol
• Topological Polar Surface Area (TPSA): 407.00 Ų
• XlogP: -2.50

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	98.65%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.42%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.76%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.98%	96.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	90.95%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.22%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.11%	91.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.68%	93.10%
CHEMBL3194	P02766	Transthyretin	84.64%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.89%	85.00%
CHEMBL3401	O75469	Pregnane X receptor	83.88%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.81%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.68%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.27%	100.00%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 139597671
• LOTUS: LTS0142832
• wikiData: Q105308339