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Substance Name: Papulacandin A
RN: 61036-46-2
InChIKey: DPVWBQZOSHCQTG-AOHSDRNLSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C47-H66-O16

Molecular Weight

  • 887.022
 
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Names and Synonyms

Results Name

  • Papulacandin A

Synonyms

  • A-32283-A
  • Papulacandin A

Systematic Name

  • D-Glucopyranose, 1,1(sub 6)-anhydro-1-C-(2,4-dihydroxy-6-(hydroxymethyl)phenyl)-4-O-(6-O-(1-oxo-2,4-decadienyl)-beta-D-galactopyranosyl)-, 3-(7-hydroxy-8,14-dimethyl-2,4,8-10-hexadecatetraenoate)

Registry Numbers

CAS Registry Number

  • 61036-46-2

System Generated Number

  • 0061036462

Structure Descriptors

InChI

1S/C47H66O16/c1-5-7-8-9-10-11-17-22-37(52)58-28-36-40(54)41(55)42(56)46(60-36)62-43-35(26-48)63-47(39-31(27-59-47)24-32(49)25-34(39)51)45(57)44(43)61-38(53)23-18-13-16-21-33(50)30(4)20-15-12-14-19-29(3)6-2/h10-13,15-18,20,22-25,29,33,35-36,40-46,48-51,54-57H,5-9,14,19,21,26-28H2,1-4H3/b11-10+,15-12+,16-13+,22-17+,23-18+,30-20+

InChIKey

DPVWBQZOSHCQTG-AOHSDRNLSA-N

Smiles

C(O)[C@@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O2)COC(=O)\C=C\C=C\CCCCC)[C@@H](OC(\C=C\C=C\C[C@@H](\C(=C\C=C\CC[C@@H](C)CC)C)O)=O)[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous > 1gm/kg (1000mg/kg)   Journal of Antibiotics. Vol. 30, Pg. 289, 1977.