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Worenine structure
Worenine structure

Worenine

CAS No.: 38763-29-0
Molecular Weight:334.3
Modify Date.: 2022-11-22 19:06
Introduction:

Worenine is isolated from Coptis chinensis. Worenine in rat shows dehydrogenization, hydrogenation, hydroxylation, and demethylene reactions in phase I metabolism. The phase II metabolism sulfation and glucuronidation reactions[1].


Worenine is an alkaloid.

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1. Names and Identifiers
1.1 Name
Worenine
1.2 Synonyms

5,6-Dihydro-14-methyl-bis[1,3]benzodioxolo[5,6-a:5',6'-g]quinolizinium Berberine Impurity 6 Worenin Worenine

1.3 CAS No.
38763-29-0
1.4 CID
20055073
1.5 Molecular Formula
C20H16NO4+ (isomer)
1.6 Inchi
InChI=1S/C20H16NO4/c1-11-14-6-18-17(23-10-24-18)5-13(14)8-21-3-2-12-4-16-19(25-9-22-16)7-15(12)20(11)21/h4-8H,2-3,9-10H2,1H3/q+1
1.7 InChkey
LCXREBMNASQAOC-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
1.9 Isomers Smiles
CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
2. Properties
2.1 Boiling point
°Cat760mmHg
2.1 Flash Point
°C
2.1 Precise Quality
334.10793299
2.1 PSA
40.80000
2.1 logP
-0.41
2.1 Color/Form
Cryst.
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Other Information
4.0 Mesh Entry Terms
worenine
5. Computational chemical data
  • Molecular Weight: 334.3g/mol
  • Molecular Formula: C20H16NO4+
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.9
  • Exact Mass: 334.10793299
  • Monoisotopic Mass: 334.10793299
  • Complexity: 530
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 40.8
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAASJAAAA8eIEAAAAAAEix9AAAHgAAAAAADAzBngc+jtMMFACgAzRnRACCiCAxICAA2CAuzJgdJuLEsZukMCpkwBHO6Aew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==
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7. Realated Product Infomation