Isovitexin

C21H20O10CAS 38953-85-4432.38 g/mol

Open in Covalent MOL file
OOHOHOOHOHOOHOHOH
AlcoholEtherPhenol

Properties

Molecular formula
C21H20O10
Molar mass
432.38 g/mol
Exact mass
432.1056 Da
Melting point
257–258 °C
logP
0.09Crippen estimate
Polar surface area
181.1 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
3
Stereocentres
S, R, S, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
38953-85-4
SMILES
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey
MYXNWGACZJSMBT-VJXVFPJBSA-N
InChI
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • 4H-1-Benzopyran-4-one, 6-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-
  • Homovitexin
  • Flavone, 6-β-D-glucopyranosyl-4′,5,7-trihydroxy-
  • 6-β-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Isovitexin (C-6 isomer)
  • Saponaretin
  • 6-C-Glucosylapigenin
  • 6-C-β-D-Glucopyranosylapigenin
  • Apigenin 6-C-β-D-glucoside
  • Apigenin 6-C-β-glucopyranoside
  • Isoavroside
  • Apigenin-6-C-glucoside
  • Avroside
  • Apigenin-6-C-β-D-glucopyranoside

Work with Isovitexin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Isovitexin29702-25-8

Similar compounds

Isoorientin4261-42-186 % similar Saponarin20310-89-877 % similar Spinosin72063-39-967 % similar Apigetrin578-74-565 % similar Vaccarin53452-16-765 % similar Orientin28608-75-565 % similar (1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl)-4-O-beta-D-glucopyranosyl-D-glucitol178468-00-364 % similar Schaftoside51938-32-064 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3′-Hydroxypuerarin117060-54-5 Sophoricoside152-95-4 Emodin 8-O-β-D-glucopyranoside23313-21-5 Aloe-emodin 8-O-β-D-glucopyranoside33037-46-6 Vitexin3681-93-4 Emodin 1-O-beta-D-glucoside38840-23-2 Afzelin482-39-3

Elsewhere

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