chempirical

Scutellarin

C21H18O12CAS 27740-01-8462.36 g/mol

Open in Covalent MOL file
OHOOOOOHOOHHOHOHOHO
AcetalAlcoholCarboxylic acidEtherPhenol

Properties

Molecular formula
C21H18O12
Molar mass
462.36 g/mol
Exact mass
462.0798 Da
Melting point
205–206 °C
logP
-0.15Crippen estimate
Polar surface area
207.3 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
4
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
27740-01-8
SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
DJSISFGPUUYILV-ZFORQUDYSA-N
InChI
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/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, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl
  • Glucopyranosiduronic acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, β-D-
  • Flavone, 4′,5,6,7-tetrahydroxy-, 7-β-D-glucopyranuronoside
  • 5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid
  • Scutellarein 7-β-D-glucuronoside
  • Scutellarein 7-glucuronide
  • Scutellarein 7-β-D-glucuronide
  • Scutellarein 7-O-β-D-glucuronide
  • Scutellarin B
  • Scutellarein 7-O-β-glucuronide

Work with Scutellarin

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

Baicalin21967-41-987 % similar Scutellarin methylester119262-68-978 % similar Apigenin 7-O-glucuronide29741-09-172 % similar Oroxylin A 7-O-glucuronide36948-76-271 % similar Saponarin20310-89-860 % similar Homoplantaginin17680-84-158 % similar Baicalein 7-O-diglucoside114482-86-956 % similar Oroxindin51059-44-055 % similar

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

Same formula

Kaempferol 3-O-glucuronide22688-78-4 Luteolin 7-O-glucuronide29741-10-4

Elsewhere

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