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Bakkenolide A

CAT: 0804-HY-N6017-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N6017-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bakkenolide A is a natural product extracted from Petasites tricholobus. Bakkenolide A inhibits leukemia by regulation of HDAC3 and PI3K/Akt-related signaling pathways[1].
CAS Number
19906-72-0
UNSPSC
12352005
Target
HDAC
Type
Natural Products
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bakkenolide-a.html
Purity
99.99
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C([C@@]12C[C@@]3([H])CCC[C@H](C)[C@@]3(C)C2)OCC1=C
Molecular Formula
C15H22O2
Molecular Weight
234.33
References & Citations
[1]Zhang L, et al. Bakkenolide A inhibits leukemia by regulation of HDAC3 and PI3K/Akt-related signaling pathways. Biomed Pharmacother. 2016 Oct;83:958-966.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

(+)-Bakkenolide A

Bakkenolide A is a sesquiterpenoid.

CAS Number19906-72-0
PubChem CID442173
IUPAC Name(2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
Molecular FormulaC15H22O2
Molecular Weight234.33
XLogP3.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity386
SMILES
C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C
InChI
InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1
InChIKey
OVXAYHNZXBOVPV-QMGNLALYSA-N
Chemical Structure
2D Structure
2D structure of (+)-Bakkenolide A
CAS: 19906-72-0
CID: 442173
Formula: C15H22O2
MW: 234.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight234.33
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass234.161979940
Monoisotopic Mass234.161979940
Topological Polar Surface Area26.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity386
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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