[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-3-yl] 4-hydroxybenzoate

Details

• Internal ID: c65b524d-0686-4f65-b3d6-f9d50452da5e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-3-yl] 4-hydroxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC=C(C=C5)O)O)OC(=O)C=CC6=CC=C(C=C6)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O
• InChI: InChI=1S/C37H30O15/c1-17-32(50-28(44)13-4-18-2-8-21(38)9-3-18)31(46)35(51-36(47)19-5-10-22(39)11-6-19)37(48-17)52-34-30(45)29-26(43)15-23(40)16-27(29)49-33(34)20-7-12-24(41)25(42)14-20/h2-17,31-32,35,37-43,46H,1H3/b13-4+/t17-,31+,32-,35-,37-/m0/s1
• InChI Key: VJZCKTQRIDJDHL-AXJQSLFUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₀O₁₅
• Molecular Weight: 714.60 g/mol
• Exact Mass: 714.15847025 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 5.00

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
CHEMBL1951	P21397	Monoamine oxidase A	99.87%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.19%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.07%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.82%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	98.36%	95.64%
CHEMBL3194	P02766	Transthyretin	97.91%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	96.31%	80.78%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.66%	93.99%
CHEMBL242	Q92731	Estrogen receptor beta	95.18%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.81%	99.17%
CHEMBL4208	P20618	Proteasome component C5	92.18%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.04%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.84%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	87.63%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.39%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.99%	99.23%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.70%	97.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.55%	96.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.18%	85.31%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	85.17%	88.00%
CHEMBL4530	P00488	Coagulation factor XIII	84.32%	96.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.21%	87.67%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.15%	97.53%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.45%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.32%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.77%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.76%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.59%	90.71%

Plants that contains it

• Libocedrus bidwillii

Cross-Links

• PubChem: 163002976
• LOTUS: LTS0098872
• wikiData: Q105287613