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Substance Name: Shikonin beta,beta-dimethylacrylate
RN: 24502-79-2
InChIKey: BATBOVZTQBLKIL-QGZVFWFLSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H22-O6

Molecular Weight

  • 370.3988
 
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Names and Synonyms

Results Name

  • Shikonin beta,beta-dimethylacrylate

Synonyms

  • beta,beta-Dimethylacrylshikonin
  • Dmask
  • Isoarnebin I
  • Shikonin beta,beta-dimethylacrylate

Systematic Names

  • 2-Butenoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester
  • 2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (+)-
  • 2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)-

Registry Numbers

CAS Registry Number

  • 24502-79-2

System Generated Number

  • 0024502792

Structure Descriptors

InChI

1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1

InChIKey

BATBOVZTQBLKIL-QGZVFWFLSA-N

Smiles

CC(=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 48mg/kg (48mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 1, Pg. 60, 1980.