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Arjunic acid

CAT: 0931-T4131-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T4131-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
31298-06-3
Target
Antifection, COX
Related Pathways
Immunology/Inflammation, Microbiology/Virology, Neuroscience
Bioactivity
Arjunic acid is a strong antioxidant and a free radical scavenger. Arjunic acid shows activity against Gram-positive and Gram-negative bacteria with MIC values ranging between 1.9 and 15.6 microg/mL.
Smiles
C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O)[C@H](O)C5)[H])[H])([C@H](O)C(C)(C)CC2)[H]
Molecular Formula
C30H48O5
Molecular Weight
488.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Arjunic Acid

(1S,4aR,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid has been reported in Quercus macrocarpa, Terminalia alata, and other organisms with data available.

CAS Number31298-06-3
PubChem CID15385516
IUPAC Name(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC30H48O5
Molecular Weight488.7
XLogP5.2
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count35
Formal Charge0
Complexity952
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C
InChI
InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1
InChIKey
XJMYUPJDAFKICJ-YZTGESMESA-N
Chemical Structure
2D Structure
2D structure of Arjunic Acid
CAS: 31298-06-3
CID: 15385516
Formula: C30H48O5
MW: 488.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.7
XLogP35.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass488.35017463
Monoisotopic Mass488.35017463
Topological Polar Surface Area98 Ų
Heavy Atom Count35
Formal Charge0
Complexity952
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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