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Substance Name: Cnicin
RN: 24394-09-0
UNII: C998MWY30L
InChIKey: ZTDFZLVUIVPZDU-QGNHJMHWSA-N

Note

  • Extract from Cnicus benedictus.

Molecular Formulas

  • C20-H26-O
  • C20-H26-O7

Molecular Weight

  • 378.4184
 
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Names and Synonyms

Name of Substance

  • Cnicin

Synonyms

  • Cnicin
  • Cnicine
  • EINECS 246-221-8
  • UNII-C998MWY30L

Systematic Names

  • 2,3,3a,4,5,8,9,11a-Octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl 3,4-dihydroxy-2-methylenebutyrate
  • Butanoic acid, 3,4-dihydroxy-2-methylene-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*(R*),6E,10Z,11aR*))-
  • Germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha,8-alpha,15-trihydroxy-, 12,6-lactone, 8-(3,4-dihydroxy-2-methylenebutyrate)

Registry Numbers

CAS Registry Number

  • 24394-09-0

FDA UNII

  • C998MWY30L

System Generated Number

  • 0024394090

Structure Descriptors

InChI

1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1

InChIKey

ZTDFZLVUIVPZDU-QGNHJMHWSA-N

Smiles

C\C\1=C/CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)[C@@H](O)CO)\CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 452mg/kg (452mg/kg)   Planta Medica. Vol. 53, Pg. 247, 1987.
mouse LDLo intraperitoneal 25mg/kg (25mg/kg)   Planta Medica. Vol. 29, Pg. 179, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 143 deg C   EXP
log P (octanol-water) 0.900 (none)   EST
Atmospheric OH Rate Constant 2.38E-10 cm3/molecule-sec 25 EST

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