Celosin I

CAT: 0931-TN1478-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-TN1478-04Size:25 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 Number	1807732-38-2
PubChem CID	139035027
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 Formula	C53H82O24
Molecular Weight	1103.2
XLogP	-0.1
Topological Polar Surface Area	388
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	11
Heavy Atom Count	77
Formal Charge	0
Complexity	2250

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

CAS: 1807732-38-2

CID: 139035027

Formula: C53H82O24

MW: 1103.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1103.2
XLogP3	-0.1
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	11
Exact Mass	1102.51960348
Monoisotopic Mass	1102.51960348
Topological Polar Surface Area	388 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	2250
Isotope Atom Count	0
Defined Atom Stereocenter Count	29
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
AB3082	Celosin J
MBS5788991	Celosin H
M38586	Celosin L
TBW01238	Celosin K
AB1988	Celosin I

Celosin I

Chemical Information

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