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Hederagenin

CAT: 0013-GTR19171527-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19171527-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Hederagenin is a natural triterpenoid that suppresses the LPS-induced upregulation of iNOS, COX-2, and NF-κB. It is widely used in inflammation research, with demonstrated inhibitory effects in both cellular models and animal studies of inflammatory diseases.
CAS Number
465-99-6
Product Name Alternative
Caulosapogenin, Astrantiagenin E, Hederagenic acid, Hederagenin, Hederagenol, Inhibitor, inhibit
Field of Research
Immunology & Inflammation, Neuroscience, Signal Transduction
Purity
98.47% (May vary between batches)
Solubility
DMSO:50.00 mg/mL (105.78 mM)
Smiles
CC1 (C) CCC2 (CCC3 (C) C (=CCC4C5 (C) CCC (O) C (C) (CO) C5CCC34C) C2C1) C (O) =O
Molecular Formula
C30H48O4
Molecular Weight
472.70
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hederagenin

Hederagenin is a sapogenin that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3 and 23 (the 3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a sapogenin and a dihydroxy monocarboxylic acid. It is functionally related to an oleanolic acid. It is a conjugate acid of a hederagenin(1-). It derives from a hydride of an oleanane.

CAS Number465-99-6
PubChem CID73299
IUPAC Name(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC30H48O4
Molecular Weight472.7
XLogP6.8
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity907
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O
InChI
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
InChIKey
PGOYMURMZNDHNS-MYPRUECHSA-N
Chemical Structure
2D Structure
2D structure of Hederagenin
CAS: 465-99-6
CID: 73299
Formula: C30H48O4
MW: 472.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.7
XLogP36.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass472.35526001
Monoisotopic Mass472.35526001
Topological Polar Surface Area77.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity907
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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