chempirical

Baicalein 7-O-diglucoside

C27H30O15CAS 114482-86-9594.52 g/mol

Open in Covalent MOL file
OOOOOOOHHOOHOHHOOHOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O15
Molar mass
594.52 g/mol
Exact mass
594.1585 Da
logP
-2.13Crippen estimate
Polar surface area
249.2 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
7
Stereocentres
S, R, R, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
114482-86-9
SMILES
O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChIKey
HAYLVXFWJCKKDW-IJTBWITGSA-N
InChI
InChI=1S/C27H30O15/c28-8-15-19(31)22(34)24(36)26(41-15)38-9-16-20(32)23(35)25(37)27(42-16)40-14-7-13-17(21(33)18(14)30)11(29)6-12(39-13)10-4-2-1-3-5-10/h1-7,15-16,19-20,22-28,30-37H,8-9H2/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

4 names
  • 4H-1-Benzopyran-4-one, 7-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,6-dihydroxy-2-phenyl-
  • 7-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5,6-dihydroxy-2-phenyl-4H-1-benzopyran-4-one
  • Baicalein 7-O-β-gentiobioside
  • Oroxin B

Work with Baicalein 7-O-diglucoside

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

Homoplantaginin17680-84-165 % similar Baicalin21967-41-965 % similar Pectolinarin28978-02-160 % similar Nepitrin569-90-460 % similar Galuteolin20344-46-158 % similar Vaccarin53452-16-758 % similar Rubrofusarin gentiobioside24577-90-057 % similar Luteolin 4′-O-glucoside6920-38-357 % similar

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

Same formula

Kaempferol 3-O-rutinoside17650-84-9 (1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl)-4-O-beta-D-glucopyranosyl-D-glucitol178468-00-3 Saponarin20310-89-8 Veronicastroside25694-72-8

Elsewhere

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