chempirical

Jionoside B1

C37H50O20CAS 120406-37-3814.79 g/mol

Open in Covalent MOL file
OOOOOOHOHOHHOOOOHOOOHOHOOHHOHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C37H50O20
Molar mass
814.79 g/mol
Exact mass
814.2895 Da
logP
-2.59Crippen estimate
Polar surface area
302.4 Ų
H-bond donors / acceptors
10 / 20
Rotatable bonds
15
Stereocentres
R, R, R, R, R, S, R, R, R, S, S, R, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
120406-37-3
SMILES
COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O
InChIKey
FXFHFOSEURHWMO-AQHLZYGVSA-N
InChI
InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • β-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→6)]-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]
  • β-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→6)]-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-

Work with Jionoside B1

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cistanoside A93236-42-189 % similar Angoroside C115909-22-386 % similar Echinacoside82854-37-383 % similar Poliumoside94079-81-976 % similar Verbascoside61276-17-375 % similar Tubuloside A112516-05-974 % similar Isoforsythiaside1177581-50-870 % similar Plantamajoside104777-68-669 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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