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Substance Name: Convallamarin
RN: 1391-12-4
InChIKey: OYWZJMOUZKQCFZ-DGYUCRCOSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C44-H70-O19

Molecular Weight

  • 1211.3426
 
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Names and Synonyms

Synonym

  • EINECS 215-728-6

Systematic Name

  • Convallamarin

Registry Numbers

CAS Registry Number

  • 1391-12-4

System Generated Number

  • 0001391124

Structure Descriptors

InChI

1S/C57H94O27/c1-20(19-74-50-43(68)39(64)36(61)31(17-58)79-50)12-13-57(73)24(5)55(6)30-11-10-29-27(28(30)16-34(55)84-57)9-8-25-14-26(78-51-46(71)41(66)49(22(3)76-51)83-54-45(70)40(65)37(62)32(18-59)80-54)15-33(56(25,29)7)81-52-47(72)42(67)48(23(4)77-52)82-53-44(69)38(63)35(60)21(2)75-53/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23-,24+,25?,26-,27?,28?,29?,30?,31-,32-,33-,34?,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49?,50?,51?,52?,53-,54+,55+,56+,57-/m1/s1

InChIKey

OYWZJMOUZKQCFZ-DGYUCRCOSA-N

Smiles

C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@@H]2O)O)O[C@@H]3C[C@@H](CC4[C@]3(C5CCC6C(C5CC4)CC7[C@]6([C@@H]([C@](O7)(CCC(=C)COC8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC9[C@@H]([C@@H](C([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 1860ug/kg (1.86mg/kg)   Farmacognosia. Vol. 13, Pg. 375, 1953.
cat LDLo oral 130mg/kg (130mg/kg)   Farmacognosia. Vol. 13, Pg. 375, 1953.
rabbit LD50 oral 320mg/kg (320mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1376, 1986.
rat LD50 intraperitoneal 4900ug/kg (4.9mg/kg)   Proceedings of the Society for Experimental Biology and Medicine. Vol. 114, Pg. 509, 1963.
rat LD50 intravenous > 200mg/kg (200mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 10, Pg. 263, 1960.