4-epi-Withaferin A

CAT: 0931-T83319-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T83319-01Size:5 mg

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CAS Number

1214886-27-7

Bioactivity

4-epi-Withaferin A (compound 28), an analogue of Withaferin A, exhibits enhanced cytotoxicity and cytoprotective heat-shock-inducing activity (HSA), showing promise for investigating protein aggregation-associated diseases by stimulating cellular defense mechanisms [1].

Smiles

C[C@]12[C@]3([C@](O3)(C[C@@]4([C@@]1(CC[C@@]5(C)[C@]4(CC[C@@]5([C@H](C)[C@]6(CC(C)=C(CO)C(=O)O6)[H])[H])[H])[H])[H])[H])[C@H](O)C=CC2=O

Molecular Formula

C28H38O6

Molecular Weight

470.6

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

4-epi-Withaferin A

CAS Number	1214886-27-7
PubChem CID	90670450
IUPAC Name	(1S,2R,6R,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Molecular Formula	C28H38O6
Molecular Weight	470.6
XLogP	3.8
Topological Polar Surface Area	96.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	34
Formal Charge	0
Complexity	999

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]6O)C)O5)C)CO

InChI

InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23+,24+,26+,27-,28+/m0/s1

InChIKey

DBRXOUCRJQVYJQ-SKXGSRCNSA-N

Chemical Structure

2D Structure

CAS: 1214886-27-7

CID: 90670450

Formula: C28H38O6

MW: 470.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	470.6
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	470.26683893
Monoisotopic Mass	470.26683893
Topological Polar Surface Area	96.4 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	999
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
MBS5824968	4-epi-Withaferin A
MBS5785096	4-oxo Withaferin A
HY-N10353	4-Methyl withaferin A
257107	Withaferin A

4-epi-Withaferin A

Chemical Information

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