[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: fc002e2b-ecce-41c8-ac13-0666cfb1a12c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
• InChI: InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29-,30+,31+,34-,35-,36-/m0/s1
• InChI Key: LSMKTLJKBSXMMR-SQOFYOEFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₈
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.19016430 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 1.00

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	99.78%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.72%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.15%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.73%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.98%	95.64%
CHEMBL3194	P02766	Transthyretin	94.93%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	92.69%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.68%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.74%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.28%	80.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.93%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.02%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.76%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.69%	97.36%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.21%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.69%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.68%	94.80%
CHEMBL1900	P15121	Aldose reductase	80.33%	92.38%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 124871954
• LOTUS: LTS0258891
• wikiData: Q105156635