chempirical

Apigenin 7-O-glucuronide

C21H18O11CAS 29741-09-1446.36 g/mol

Open in Covalent MOL file
OHOOOOHOOHOHOHOHO
AcetalAlcoholCarboxylic acidEtherPhenol

Properties

Molecular formula
C21H18O11
Molar mass
446.36 g/mol
Exact mass
446.0849 Da
Melting point
above 300 °C
logP
0.14Crippen estimate
Polar surface area
187.1 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
4
Stereocentres
S, S, R, S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
29741-09-1
SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
JBFOLLJCGUCDQP-ZFORQUDYSA-N
InChI
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • β-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl
  • Glucopyranosiduronic acid, 5-hydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, β-D-
  • 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid
  • Apigenin 7-glucuronide
  • Apigenin 7-β-glucuronide
  • Apigenin 7-O-β-D-glucuronide
  • Apigenin 7-O-β-glucuronide
  • Apigenin 7-O-β-D-glucuronopyranoside
  • Scutellarin A
  • Apigenin-7-O-β-D glucuronoside

Work with Apigenin 7-O-glucuronide

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

Luteolin 7-O-glucuronide29741-10-485 % similar Scutellarin27740-01-872 % similar Apigetrin578-74-571 % similar Apigenin 7-O-rutinoside552-57-863 % similar Kaempferol 3-O-glucuronide22688-78-460 % similar Cynaroside5373-11-560 % similar Tilianin4291-60-560 % similar Rhoifolin17306-46-658 % similar

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

Same formula

Baicalin21967-41-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook