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3α-Akebonoic acid

CAT: 0804-HY-N1820Size: InquireDry Ice: NoHazardous: No
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CAS Number
104777-61-9
UNSPSC Description
3α-Akebonoic acid is a α-glucosidase inhibitor with an IC50 value of 0.035 mM. 3α-Akebonoic acid shows antibacterial activity and cytotoxicity[1].
Target Antigen
Bacterial; Glycosidase
Type
Natural Products
Related Pathways
Anti-infection;Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Infection; Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/3α-akebonoic-acid.html
Solubility
10 mM in DMSO
Smiles
CC(C)([C@]1([H])CC[C@@]([C@](CC[C@@](CC2)3C(O)=O)4C)5C)[C@H](O)CC[C@]1(C)[C@@]5([H])CC=C4[C@]3([H])CC2=C
Molecular Weight
440.66
References & Citations
[1]Wang J, et al. Bioactive 30-noroleanane triterpenes from the pericarps of Akebia trifoliata. Molecules. 2014 Apr 4;19(4):4301-12.
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

3alpha-Akebonoic acid

(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid has been reported in Akebia trifoliata and Stauntonia hexaphylla with data available.

CAS Number104777-61-9
PubChem CID91895432
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC29H44O3
Molecular Weight440.7
XLogP6.2
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity885
SMILES
C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)C)O
InChI
InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23+,26-,27+,28+,29-/m0/s1
InChIKey
XWVVPZWKCNXREE-WPLIZOQJSA-N
Chemical Structure
2D Structure
2D structure of 3alpha-Akebonoic acid
CAS: 104777-61-9
CID: 91895432
Formula: C29H44O3
MW: 440.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.7
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass440.32904526
Monoisotopic Mass440.32904526
Topological Polar Surface Area57.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity885
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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