chempirical

Saponarin

C27H30O15CAS 20310-89-8594.52 g/mol

Open in Covalent MOL file
OOHOOOOHOHOHOHOHOHOOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O15
Molar mass
594.52 g/mol
Exact mass
594.1585 Da
Melting point
210–215 °C
logP
-2.44Crippen estimate
Polar surface area
260.2 Ų
H-bond donors / acceptors
10 / 15
Rotatable bonds
6
Stereocentres
S, R, S, S, R, S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
20310-89-8
SMILES
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey
HGUVPEBGCAVWID-KETMJRJWSA-N
InChI
InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • 4H-1-Benzopyran-4-one, 6-β-D-glucopyranosyl-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-
  • 6-β-D-Glucopyranosyl-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Isovitexin 7-β-D-glucopyranoside
  • Petrocomoside
  • 6-C-Glucosyl-7-O-glucosylapigenin
  • Isovitexin 7-glucoside
  • 7-O-Glucosylisovitexin
  • Isovitexin 7-β-D-glucoside
  • Apigenin 6-C-glucosyl-7-O-glucoside
  • Apigenin-6-C-glucoside-7-O-glucoside

Work with Saponarin

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

Isovitexin29702-25-877 % similar Isovitexin38953-85-477 % similar Homoplantaginin17680-84-176 % similar Spinosin72063-39-976 % similar Apigetrin578-74-568 % similar Isoorientin4261-42-166 % similar Galuteolin20344-46-164 % similar Nepitrin569-90-464 % similar

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

Same formula

Baicalein 7-O-diglucoside114482-86-9 Kaempferol 3-O-rutinoside17650-84-9 Veronicastroside25694-72-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia