Products for Research Use Only

Celosin L

CAT: 0013-GTR19218100-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218100-01Size:1 mg
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Description
Celosin L, a triterpenoid saponin, exhibits hepatoprotective properties by mitigating acetaminophen (APAP) -induced toxicity in HepG2 cell cultures. This activity supports its research application in studying chemical-induced liver injury and exploring potential therapeutic agents in both in vitro and in vivo models of hepatotoxicity.
CAS Number
1950581-97-1
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@@] (CO) (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
C47H74O20
Molecular Weight
959.08
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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
CAS Number1950581-97-1
PubChem CID171361209
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 FormulaC47H74O20
Molecular Weight959.1
XLogP0.6
Topological Polar Surface Area332
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Heavy Atom Count67
Formal Charge0
Complexity1880
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]([C@@]3(C)CO)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/C47H74O20/c1-42(2)11-13-47(41(61)67-39-31(56)29(54)28(53)24(17-48)63-39)14-12-45(5)20(21(47)15-42)7-8-26-43(3)16-22(50)36(44(4,19-49)25(43)9-10-46(26,45)6)66-40-33(58)34(32(57)35(65-40)37(59)60)64-38-30(55)27(52)23(51)18-62-38/h7,21-36,38-40,48-58H,8-19H2,1-6H3,(H,59,60)/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36-,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1
InChIKey
YFXPKBDNCPHFQY-AEWZMEITSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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
CAS: 1950581-97-1
CID: 171361209
Formula: C47H74O20
MW: 959.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight959.1
XLogP30.6
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Exact Mass958.47734475
Monoisotopic Mass958.47734475
Topological Polar Surface Area332 Ų
Heavy Atom Count67
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes