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Substance Name: Calbistrin B
RN: 147384-56-3
InChIKey: YKPRQPBIYQBKND-YEFXOKEYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C31-H40-O8

Molecular Weight

  • 540.649
 
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Names and Synonyms

Results Name

  • Calbistrin B

Synonym

  • Calbistrin B

Systematic Name

  • 2,4,6,8-Dodecatetraenedioic acid, 10-hydroxy-5,9,11-trimethyl-, 12-(2,3,4a,8,9,10,10a,10b-octahydro-3-hydroxy-4a,8,10b-trimethyl-1-oxo-1H-naphtho(2,1-b)pyran-10-yl) ester

Registry Numbers

CAS Registry Number

  • 147384-56-3

System Generated Number

  • 0147384563

Structure Descriptors

InChI

1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10-,20-11+/t19-,21?,23+,26-,27-,28?,30-,31-/m1/s1

InChIKey

YKPRQPBIYQBKND-YEFXOKEYSA-N

Smiles

C1=2[C@@H]([C@@]3([C@@](O[C@H](CC3=O)O)(C=C1)C)C)[C@@H](OC([C@@H]([C@@H](\C(=C\C=C\C(=C/C=C/C(=O)O)C)C)O)C)=O)C[C@@H](C)C2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 7800ug/kg (7.8mg/kg)   Journal of Antibiotics. Vol. 46, Pg. 34, 1993.