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Substance Name: Verbenalin
RN: 548-37-8
UNII: 71B68181Z6
InChIKey: HLXRWTJXGMHOFN-XJSNKYLASA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C17-H24-O10

Molecular Weight

  • 388.367
 
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Names and Synonyms

Name of Substance

  • Cornin iridoid
  • Verbenalin

Synonyms

  • Cornin
  • Cornin (glycoside)
  • Glucopyranoside, verbenalol, beta-D-
  • NSC 118055
  • UNII-71B68181Z6
  • Verbenalol, beta-D-glucopyranoside
  • Verbenaloside

Systematic Names

  • Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-, methyl ester, (1S-(1-alpha,4a-alpha,7-alapha,7a-alpha))-
  • Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))- (9CI)
  • Verbenalin (6CI,7CI,8CI)

Registry Numbers

CAS Registry Number

  • 548-37-8

FDA UNII

  • 71B68181Z6

System Generated Number

  • 0000548378

Structure Descriptors

InChI

1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

InChIKey

HLXRWTJXGMHOFN-XJSNKYLASA-N

Smiles

C1(=CO[C@@H](O[C@H]2[C@@H]([C@H]([C@H](O)[C@H](O2)CO)O)O)[C@H]2[C@@H]1C(C[C@@H]2C)=O)C(=O)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 3gm/kg (3000mg/kg)   Fitoterapia. Vol. 69, Pg. 135, 1998.
mouse LD oral > 3gm/kg (3000mg/kg)   Fitoterapia. Vol. 69, Pg. 135, 1998.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -2.860 (none)   EST
Water Solubility 2.11E+05 mg/L 18 EXP
Atmospheric OH Rate Constant 1.26E-10 cm3/molecule-sec 25 EST

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