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Celosin I

CAT: 0931-TN1478-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN1478-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1807732-38-2
Target
Others
Related Pathways
Others
Purity
0.97004
Bioactivity
Celosin H, Celosin I, and Celosin J are natural products that serve as potential chemical markers for the quality control of C. argentea seeds. Celosin I has been experimentally shown to exert hepatoprotective effects against liver injury induced by carbon tetrachloride and N, N-dimethylformamide in mice. These compounds are valuable in pharmacognosy and toxicology research, providing both quality control standards and insight into hepatoprotective phytochemicals.
Smiles
C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](C)O2)[C@@H](O)[C@@H](O)[C@@H](C)O1)(=O)[C@]45[C@](C=6[C@@](C)(CC4)[C@@]7(C)[C@](CC6)([C@]8(C)[C@@](CC7)([C@@](C(O)=O)(C)[C@@H](O[C@@H]9O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)C8)[H])[H])(CC(C)(C)CC5)[H]
Molecular Formula
C53H82O24
Molecular Weight
1103.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Celosin I

Celosin I has been reported in Celosia argentea with data available.

CAS Number1807732-38-2
PubChem CID139035027
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC53H82O24
Molecular Weight1103.2
XLogP-0.1
Topological Polar Surface Area388
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count24
Rotatable Bond Count11
Heavy Atom Count77
Formal Charge0
Complexity2250
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O
InChI
InChI=1S/C53H82O24/c1-20-28(56)31(59)39(75-43-36(64)33(61)37(21(2)72-43)73-42-34(62)29(57)25(55)19-70-42)45(71-20)77-47(69)53-15-13-48(3,4)17-23(53)22-9-10-26-49(5)18-24(54)40(76-44-35(63)30(58)32(60)38(74-44)41(65)66)52(8,46(67)68)27(49)11-12-51(26,7)50(22,6)14-16-53/h9,20-21,23-40,42-45,54-64H,10-19H2,1-8H3,(H,65,66)(H,67,68)/t20-,21+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,42+,43+,44+,45+,49-,50-,51-,52+,53+/m1/s1
InChIKey
ZGJXPMROEKLPPN-ZZGAWGKQSA-N
Chemical Structure
2D Structure
2D structure of Celosin I
CAS: 1807732-38-2
CID: 139035027
Formula: C53H82O24
MW: 1103.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1103.2
XLogP3-0.1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count24
Rotatable Bond Count11
Exact Mass1102.51960348
Monoisotopic Mass1102.51960348
Topological Polar Surface Area388 Ų
Heavy Atom Count77
Formal Charge0
Complexity2250
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
AB3082Celosin J
MBS5788991Celosin H
M38586Celosin L
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