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Solamargine

CAT: 1410-M17419-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M17419-06Size:50 mg
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Description
Solamargine is a major steroidal alkaloid glycoside extracted from a traditional Chinese medicine herb, Solanum nigrum L. (SNL) ; has been shown to inhibit growth and induce apoptosis of various cancer cells.
CAS Number
20311-51-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
868.07
Molecular Formula
C45H73NO15
Notes
Research use only, not for human use.
Receptor
P38 MAPK| STAT3

Chemical Information

Solamargine

Solamargine is a steroid, an azaspiro compound and an oxaspiro compound.

CAS Number20311-51-7
PubChem CID73611
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC45H73NO15
Molecular Weight868.1
XLogP1.1
Topological Polar Surface Area238
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Heavy Atom Count61
Formal Charge0
Complexity1610
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1
InChI
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
InChIKey
MBWUSSKCCUMJHO-ZGXDEBHDSA-N
Chemical Structure
2D Structure
2D structure of Solamargine
CAS: 20311-51-7
CID: 73611
Formula: C45H73NO15
MW: 868.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight868.1
XLogP31.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass867.49802062
Monoisotopic Mass867.49802062
Topological Polar Surface Area238 Ų
Heavy Atom Count61
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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