Bis[[6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate

Details

• Internal ID: d03213d3-1547-498e-89ba-decfeb57029b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: bis[[6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate
• SMILES (Canonical): CC(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C(=C(C(=C4O3)OC)O)OC)O)OC)O)O)O)(CC(=O)OCC5C(C(C(C(O5)OC6=C(C=C(C=C6)C7=CC(=O)C8=C(C(=C(C(=C8O7)OC)O)OC)O)OC)O)O)O)O
• SMILES (Isomeric): CC(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C(=C(C(=C4O3)OC)O)OC)O)OC)O)O)O)(CC(=O)OCC5C(C(C(C(O5)OC6=C(C=C(C=C6)C7=CC(=O)C8=C(C(=C(C(=C8O7)OC)O)OC)O)OC)O)O)O)O
• InChI: InChI=1S/C54H58O29/c1-54(69,16-32(57)76-18-30-36(59)40(63)42(65)52(82-30)80-24-10-8-20(12-28(24)70-2)26-14-22(55)34-38(61)48(72-4)44(67)50(74-6)46(34)78-26)17-33(58)77-19-31-37(60)41(64)43(66)53(83-31)81-25-11-9-21(13-29(25)71-3)27-15-23(56)35-39(62)49(73-5)45(68)51(75-7)47(35)79-27/h8-15,30-31,36-37,40-43,52-53,59-69H,16-19H2,1-7H3
• InChI Key: KQMPWSFGIXCJBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₅₈O₂₉
• Molecular Weight: 1171.00 g/mol
• Exact Mass: 1170.30637581 g/mol
• Topological Polar Surface Area (TPSA): 420.00 Ų
• XlogP: 0.80

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	97.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.84%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.09%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.94%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	94.01%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.10%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.03%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.64%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.32%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.34%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.56%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.74%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.97%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.84%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.53%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.52%	96.90%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.08%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.85%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.78%	92.50%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 162950443
• LOTUS: LTS0170951
• wikiData: Q105144621