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Substance Name: Ailanthone
RN: 981-15-7
InChIKey: WBBVXGHSWZIJST-RLQYZCPESA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H24-O7

Molecular Weight

  • 376.403
 
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Names and Synonyms

Name of Substance

  • Ailanthone

Synonyms

  • Ailantone
  • Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-

Systematic Names

  • 2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-beta-dimethyl-3-methylene-1-alpha,2-beta,11-beta-trihydroxy-
  • Ailanthone (7CI)
  • Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12alpha)-

Registry Numbers

CAS Registry Number

  • 981-15-7

System Generated Number

  • 0000981157

Structure Descriptors

InChI

1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1

InChIKey

WBBVXGHSWZIJST-RLQYZCPESA-N

Smiles

C1([C@@H]2CC(=O)O[C@H]3[C@@]42[C@H]([C@]([C@@H]1O)(OC4)O)[C@@]1([C@@H](C(C)=CC([C@H]1O)=O)C3)C)=C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 31400ug/kg (31.4mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 26, Pg. 345, 1991.
mouse LD50 oral 9800ug/kg (9.8mg/kg)   Parassitologia. Vol. 10, Pg. 215, 1968.