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Substance Name: Symphytine
RN: 22571-95-5
UNII: 3K8W67TIDS
InChIKey: MVWPTZQHBOWRTF-SMLWLWDZSA-N

Molecular Formula

  • C20-H31-N-O6

Molecular Weight

  • 381.4659
 

Classification Codes

Classification Codes

  • Natural Product
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 3
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Names and Synonyms

Name of Substance

  • Symphytine

Synonyms

  • 7-((2,3-Dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 2-methyl-2-butenoate (1R-(1alpha(E),7(2S*,3S*),7abeta))-
  • 7-Tiglyl-9-viridiflorylretronecine
  • 7-Tiglylretronecine viridiflorate
  • Symphytine
  • UNII-3K8W67TIDS

Systematic Names

  • 2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (1R-(1alpha(E),7(2S*,3S*),7abeta))-
  • Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester

Superlist Name

  • Symphytine

Registry Numbers

CAS Registry Number

  • 22571-95-5

FDA UNII

  • 3K8W67TIDS

System Generated Number

  • 0022571955

Structure Descriptors

InChI

1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1

InChIKey

MVWPTZQHBOWRTF-SMLWLWDZSA-N

Smiles

C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 300mg/kg (300mg/kg) BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

LIVER: OTHER CHANGES
Experientia. Vol. 36, Pg. 377, 1980.
rat LD50 intraperitoneal 130mg/kg (130mg/kg)   JNCI, Journal of the National Cancer Institute. Vol. 63, Pg. 469, 1979.