Complanatoside B

Details

• Internal ID: 25071094-85e4-4f02-ace9-9c1c739a6728
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-46-14-6-15(37)19-16(7-14)49-26(12-2-4-13(5-3-12)48-30-25(43)23(41)20(38)17(8-34)50-30)27(22(19)40)52-31-28(24(42)21(39)18(9-35)51-31)53-32-29(44)33(45,10-36)11-47-32/h2-7,17-18,20-21,23-25,28-32,34-39,41-45H,8-11H2,1H3/t17-,18-,20-,21-,23+,24+,25-,28-,29+,30-,31+,32+,33-/m1/s1
• InChI Key: YCXFPUHHUJNTNY-CUCHOISXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 313.00 Ų
• XlogP: -2.00

Synonyms

• 142473-99-2
• 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• HY-N7903
• AKOS040760216
• 3-O-beta-D-apiofuranosyl(1-2)-beta-D-glucopyranosyl rhamnocitrin 4-O-beta-D-glucopyranoside
• MS-31340
• CS-0138774
• 4H-1-BEnzopyran-4-one, 3-[(2-O-D-apio-|A-D-furanosyl-D-glucopyranosyl)oxy]-2-[4-(|A-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-

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	99.65%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.77%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.72%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.05%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.69%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.66%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.06%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.20%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.34%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.39%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.37%	95.93%
CHEMBL4208	P20618	Proteasome component C5	86.86%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.77%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.36%	94.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.09%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	85.23%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.81%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.81%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.63%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.36%	95.83%
CHEMBL220	P22303	Acetylcholinesterase	84.23%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.87%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.20%	96.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.96%	97.28%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.63%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.48%	97.14%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.34%	95.53%

Plants that contains it

• Phyllolobium chinense

Cross-Links

• PubChem: 10440090
• LOTUS: LTS0187312
• wikiData: Q105346561