Herbacetin 3,8-O-diglucoside

C₂₇H₃₀O₁₇CAS 99224-12-1626.52 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₇H₃₀O₁₇
Molar mass: 626.52 g/mol
Exact mass: 626.1483 Da
logP: -3.07Crippen estimate
Polar surface area: 289.7 Å²
H-bond donors / acceptors: 11 / 17
Rotatable bonds: 7
Stereocentres: S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number

99224-12-1

SMILES

O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12

InChIKey

VMOKZQAQPBUNRW-PXJYGDGDSA-N

InChI

InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1

Weigh it out

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

Names and synonyms

2 names

4H-1-Benzopyran-4-one, 3,8-bis(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-
3,8-Bis(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Work with Herbacetin 3,8-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

Astragalin480-10-477 % similar Juglanin5041-67-876 % similar Kaempferol 3-O-gentiobioside22149-35-571 % similar Kaempferol 3-O-sophoroside19895-95-569 % similar Isoquercetin482-35-967 % similar Hyperoside482-36-067 % similar Avicularin572-30-566 % similar Complanatuside116183-66-563 % similar

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

Same formula

Quercetin 3-O-sophoroside18609-17-1 Quercetin 3-O-gentiobioside7431-83-6

Elsewhere

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