3D Mol Similar

WILFORGINE

: CAS No.: 37239-47-7; Molecular Weight：857.815; Modify Date.: 2023-02-13 22:17; Introduction:
Wilforgine is a bioactive sesquiterpene alkaloid in Tripterygium wilfordii Hook. F. Wilforgine can induce microstructural and ultrastructural changes in the muscles of Mythimna separata larvae, and the sites of action are proposed to be calcium receptors or channels in the muscular system[1][2].
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1. Names and Identifiers

: 1.1 Name; WILFORGINE; 1.2 Synonyms; (1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-Tetraacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0.0.0]hexaco sa-7,9,11-trien-19-yl 3-furoate (1S,3R,15S,18S,19R,20R,21R,22S,23R,25R,26R)-20,22,23,25-Tetraacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7 (1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26R)-20,22,23,25-Tetraacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7 ,9,11-trien-19-yl 3-furoate 3-Furancarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,18S,21S,22S,23R)-10,13,22,23-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-7,8,9,10,12,13,14,15,17,18,19,20-dodecahydro-21-hydroxy-8,18,21-trimethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[4,3-b]pyridin-14-yl ester 3-Furancarboxylic acid,10,13,22,23-tetrakis(acetyloxy)-12- [(acetyloxy)methyl]-7,8,9,10,12,13,14,15,17,18,- 19,20-dodecahydro-21-hydroxy-8,18,21- trimethyl-5,17-dioxo-8,11-epoxy-9,12- ethano-11,15-methano-5H,11H-[1,9]dioxacyclooctadecino[ 4,3-b]pyridin-14-yl ester,(8R,9R,10R,11S,12S,13R,14R,15S,18S,- 21S,22S,23R)- 4-27-00-06847 4-27-00-06847 (Beilstein Handbook Reference) Evonimine, 8-(acetyloxy)-O(sup 2)-deacetyl-8-deoxo-O(sup 2)-(3-furanylcarbonyl)-, (8-α)- Evonimine, 8-(acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)-, (8α)- Wilforgin; View all

1.3 CAS No.: 37239-47-7

1.4 CID: 124030

1.5 Molecular Formula: C41H47NO19 (isomer)

1.6 Inchi: InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33-,34+,38+,39?,40-,41+/m1/s1

1.7 InChIkey: QFIYSPKZWOALMZ-YHQLYFKISA-N

1.8 Canonical Smiles: CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

1.9 Isomers Smiles: CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H](C([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

2. Properties

2.1 Density: 1.43

2.1 Melting point: 211 oC

2.1 Boiling point: 859.9°Cat760mmHg

2.1 Refractive index: 1.583 (Predicted)

2.1 Flash Point: 473.8°C

2.1 Precise Quality: 857.27400

2.1 PSA: 265.89000

2.1 logP: 1.74950

2.1 Color/Form: Powder

2.2 pKa: 11.59±0.70(Predicted)

3. Use and Manufacturing

3.1 Definition: ChEBI: A dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. WILFORGINESupplier

4. 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

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Other Information

6.0 Mesh Entry Terms: wilforgine

7. Computational chemical data

Molecular Weight: 857.815g/mol
Molecular Formula: C₄₁H₄₇NO₁₉
Compound Is Canonicalized: True
XLogP3-AA: 1.2
Exact Mass: 857.27422827
Monoisotopic Mass: 857.27422827
Complexity: 1790
Rotatable Bond Count: 14
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 20
Topological Polar Surface Area: 266
Heavy Atom Count: 61
Defined Atom Stereocenter Count: 10
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB+PgAAAAAAAAAAAAAAAAAAASJAAAA8YIAABIAAAADB4AAAHgAACAAAD1zhngY+jJIIFkCoAzz3zACCiCA1IiAI2CE+bNgNJ/7MtZuGeejn4BHL6cfb+f+fgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

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