[6-[2-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 126fd20a-265b-44df-bd80-66a585e7c804
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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)OC)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)O
• InChI: InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3
• InChI Key: NACZCQPMPCWDEE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈O₁₈
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.20581436 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: 1.30

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	99.52%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.04%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.03%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	97.60%	91.49%
CHEMBL3194	P02766	Transthyretin	95.71%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.79%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.63%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.03%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.93%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.75%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.81%	97.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.95%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.57%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.46%	80.78%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.25%	95.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.84%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.34%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.75%	99.15%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	81.21%	97.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.10%	94.33%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 73746330
• LOTUS: LTS0244444
• wikiData: Q105176177