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4-Methyl withaferin A

CAT: 0804-HY-N10353Size: 1 EachDry Ice: NoHazardous: No
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Description
4-Methyl withaferin A is a withaferin A-analogue with anti-tumor activity[1].
CAS Number
1777780-94-5
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/4-methyl-withaferin-a.html
Solubility
10 mM in DMSO
Smiles
C[C@]12[C@@]3([C@H](C=CC2=O)OC)[C@](C[C@]4([H])[C@]1([H])CC[C@]5([C@@]4([H])CC[C@]5([H])[C@@H]([C@@]6([H])CC(C)=C(C(O6)=O)CO)C)C)([H])O3
Molecular Formula
C29H40O6
Molecular Weight
484.62
References & Citations
[1]Gabriel G Llanos, et al. Structure-based design, synthesis, and biological evaluation of withaferin A-analogues as potent apoptotic inducers. Eur J Med Chem. 2017 Nov 10;140:52-64.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

4-Methyl withaferin A
CAS Number1777780-94-5
PubChem CID91799372
IUPAC Name(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Molecular FormulaC29H40O6
Molecular Weight484.6
XLogP4.4
Topological Polar Surface Area85.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity1010
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6OC)C)O5)C)CO
InChI
InChI=1S/C29H40O6/c1-15-12-22(34-26(32)18(15)14-30)16(2)19-6-7-20-17-13-25-29(35-25)24(33-5)9-8-23(31)28(29,4)21(17)10-11-27(19,20)3/h8-9,16-17,19-22,24-25,30H,6-7,10-14H2,1-5H3/t16-,17-,19+,20-,21-,22+,24-,25+,27+,28-,29+/m0/s1
InChIKey
QUHUEBBKVLBNDN-OBCSTTLTSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl withaferin A
CAS: 1777780-94-5
CID: 91799372
Formula: C29H40O6
MW: 484.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.6
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass484.28248899
Monoisotopic Mass484.28248899
Topological Polar Surface Area85.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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