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Substance Name: Cucurbitacin I
RN: 2222-07-3
UNII: SHQ47990PH
InChIKey: NISPVUDLMHQFRQ-MKIKIEMVSA-N

Note

  • Toxic constituent in edible gourd.

Classification Code

  • Protein Tyrosine Kinase (PTK) Inhibitors

Molecular Formula

  • C30-H42-O7

Molecular Weight

  • 514.655
 
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Names and Synonyms

Name of Substance

  • Cucurbitacin I

Synonyms

  • 1,2-Dehydroelatericin A
  • Cucurbitacin I
  • Cucurbitacine (I)
  • EINECS 218-736-8
  • Elatericin B
  • JSI-124
  • NSC 112167
  • NSC 521777
  • UNII-SHQ47990PH

Systematic Names

  • 19-Nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 9-methyl-2,16,20,25-tetrahydroxy-
  • 19-Norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9beta,10alpha,16alpha)-
  • 19-Norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9beta,10alpha,16alpha)- (VAN) (9CI)
  • 2,16alpha,20,25-Tetrahydroxy-9beta-methyl-10alpha-19-norlanosta-1,5,23(E)-triene-3,11,22-trione

Registry Numbers

CAS Registry Number

  • 2222-07-3

FDA UNII

  • SHQ47990PH

System Generated Number

  • 0002222073

Structure Descriptors

InChI

1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1

InChIKey

NISPVUDLMHQFRQ-MKIKIEMVSA-N

Smiles

C12=CC[C@H]3[C@@]4(C[C@@H](O)[C@@H]([C@@]4(CC([C@@]3([C@@H]2C=C(O)C(C1(C)C)=O)C)=O)C)[C@](C(\C=C\C(O)(C)C)=O)(O)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 5mg/kg (5mg/kg)   Chimica Therapeutica. Vol. 4, Pg. 459, 1969.