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Substance Name: Virgaureasaponin 1
RN: 112515-98-7
InChIKey: CIWGZAMPYZZVBR-KPUDMCNWSA-N

Note

  • A cytotoxic triterpenoid glycoside from root of Salidago virgaurea.

Molecular Formula

  • C59-H96-O27

Molecular Weight

  • 1237.3804
 
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Names and Synonyms

Results Name

  • Virgaureasaponin 1

Synonyms

  • Bellidiastroside D1
  • Bellissaponin BS2
  • Bernardioside D
  • Virgaureasaponin 1

Systematic Name

  • Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-2,16,23-trihydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl ester, (2beta,3beta,4alpha,16alpha)-

Registry Numbers

CAS Registry Number

  • 112515-98-7

Other Registry Number

  • 172929-35-0

System Generated Number

  • 0112515987

Structure Descriptors

InChI

1S/C59H96O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3/t22-,23+,24-,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-,55-,56-,57+,58+,59+/m0/s1

InChIKey

CIWGZAMPYZZVBR-KPUDMCNWSA-N

Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@@H]([C@H]([C@H](O[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CCC9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)(C)C)C)O)O)C)O)O)O)O