Herbacetin 3,8-O-diglucoside

C27H30O17CAS 99224-12-1626.52 g/mol

Open in Covalent MOL file
OOOOHOHOHOHOHOOOHOHOOHOHHOOH
AcetalAlcoholEtherPhenol

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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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