Anhydrosafflor yellow B

Details

• Internal ID: cf45fe79-abee-4c18-965a-486ebb9ff963
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: (6E)-4-[(2S,3R)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC(C3C5=C(C(=C(C=CC6=CC=C(C=C6)O)O)C(=O)C(C5=O)(C7C(C(C(C(O7)CO)O)O)O)O)O)C(C(C(CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]([C@H]3C5=C(/C(=C(/C=C/C6=CC=C(C=C6)O)\O)/C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O
• InChI: InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2/b11-5+,12-6+,25-20+/t22-,23-,24-,27+,30-,31-,32-,35+,36+,37+,38-,39-,40+,45-,46-,47?,48?/m1/s1
• InChI Key: NOXZTJVQKYBYAV-ARYFSBDYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₅₂O₂₆
• Molecular Weight: 1044.90 g/mol
• Exact Mass: 1044.27468176 g/mol
• Topological Polar Surface Area (TPSA): 480.00 Ų
• XlogP: -5.10

Synonyms

• Anhydrosafflor yellow B
• 4(2H)-Benzofuranone, 7-beta-D-glucopyranosyl-3-[3-beta-D-glucopyranosyl-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-1,4-cyclohexadien-1-yl]-3,7-dihydro-6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-, (2S,3S)-
• DTXSID801313846
• D85105

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	97.74%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.39%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.21%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.52%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.57%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.85%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.45%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.70%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.76%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.67%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.42%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.23%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.69%	89.67%
CHEMBL3194	P02766	Transthyretin	86.42%	90.71%
CHEMBL2581	P07339	Cathepsin D	86.00%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.51%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	82.10%	90.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.20%	91.71%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 145708070
• LOTUS: LTS0126857
• wikiData: Q105182878