CID 73829948

Details

• Internal ID: 44fc6ffa-fede-49b4-84d9-af2065dd916c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O
• InChI: InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2
• InChI Key: LHMKSPOTCLVAKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₂O₁₄
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.17920569 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 4.90

Synonyms

• 4H-1-Benzopyran-4-one, 7-[[3,6-bis-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-, (E,E)4H-1-Benzopyran-4-one, 7-[[3,6-bis-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
• CID 73829948
• [3,5-Dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

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	99.54%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.81%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.89%	89.00%
CHEMBL3194	P02766	Transthyretin	97.38%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.11%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.52%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.46%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.04%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.34%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.18%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.73%	95.78%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.49%	97.28%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.91%	91.71%
CHEMBL242	Q92731	Estrogen receptor beta	86.76%	98.35%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.46%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.08%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.79%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.66%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.09%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.99%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.91%	85.14%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.55%	83.57%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	80.01%	97.03%

Plants that contains it

• Anisomeles indica
• Leucas cephalotes
• Marrubium velutinum
• Stachys byzantina

Cross-Links

• PubChem: 73829948
• LOTUS: LTS0154622
• wikiData: Q104399819