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Substance Name: Khelloside [INN:DCF]
RN: 17226-75-4
UNII: ZX4FRZ5WJP
InChIKey: SJRACCTZSAUMGO-WIMVFMHDSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H20-O10

Molecular Weight

  • 408.357
 
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Names and Synonyms

Name of Substance

  • Khelloside
  • Khelloside [INN:DCF]

Synonyms

  • 7-Hydroxymethyl-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one glucoside
  • EINECS 241-263-3
  • Khellinin
  • Khellol beta-D-glucopyranoside
  • Khellol glucoside
  • Khelloside
  • Khellosidum
  • Khellosidum [INN-Latin]
  • NSC 82907
  • Quelosido
  • Quelosido [INN-Spanish]
  • UNII-ZX4FRZ5WJP

Systematic Names

  • 5H-Furo(3,2-g)(1)benzopyran-5-one, 7-((beta-D-glucopyranosyloxy)methyl)-4-methoxy- (9CI)
  • 7-Hydroxymethyl-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one glucoside
  • Glucopyranoside, (4-methoxy-5-oxo-5H-furo(3,2-g)(1)benzopyran-7-yl)methyl, beta-D-
  • Khelloside

Registry Numbers

CAS Registry Number

  • 17226-75-4

FDA UNII

  • ZX4FRZ5WJP

System Generated Number

  • 0017226754

Structure Descriptors

InChI

1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1

InChIKey

SJRACCTZSAUMGO-WIMVFMHDSA-N

Smiles

COc1c2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2cc4occc14

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 178mg/kg (178mg/kg)   Journal of Drug Research. Vol. 7(2), Pg. 1, 1975.
rat LD50 oral 1469mg/kg (1469mg/kg)   Journal of Drug Research. Vol. 7(2), Pg. 1, 1975.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 179 deg C   EXP
log P (octanol-water) -0.420 (none)   EST
Atmospheric OH Rate Constant 2.99E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.