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Celosin K

CAT: 0931-T79998Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T79998Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1950579-53-9
Target
Apoptosis, Autophagy, ROS
Related Pathways
Apoptosis, Autophagy, Immunology/Inflammation
Bioactivity
Celosin K, a natural product isolated from Semen Celosiae, inhibits t-BHP-induced neuronal damage by suppressing oxidative stress and apoptosis while activating autophagy.
Smiles
C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)[C@@H](O[C@H]7[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)CO8)[C@H](O)[C@@H](C(O)=O)O7)[C@@H](O)C6)[H])[H])(CC(C)(C)CC3)[H]
Molecular Formula
C47H74O19
Molecular Weight
943.08
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Celosin K
CAS Number1950579-53-9
PubChem CID168679887
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC47H74O19
Molecular Weight943.1
XLogP1.8
Topological Polar Surface Area312
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count9
Heavy Atom Count66
Formal Charge0
Complexity1860
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C
InChI
InChI=1S/C47H74O19/c1-42(2)12-14-47(41(60)66-39-31(55)29(53)28(52)24(18-48)62-39)15-13-45(6)20(21(47)16-42)8-9-26-44(5)17-22(49)36(43(3,4)25(44)10-11-46(26,45)7)65-40-33(57)34(32(56)35(64-40)37(58)59)63-38-30(54)27(51)23(50)19-61-38/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36-,38-,39-,40-,44-,45+,46+,47-/m0/s1
InChIKey
AOIUILDVXQSAMC-HAUVCKJBSA-N
Chemical Structure
2D Structure
2D structure of Celosin K
CAS: 1950579-53-9
CID: 168679887
Formula: C47H74O19
MW: 943.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight943.1
XLogP31.8
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count9
Exact Mass942.48243013
Monoisotopic Mass942.48243013
Topological Polar Surface Area312 Ų
Heavy Atom Count66
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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