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3β-Methoxy-2,3-dihydrowithaferin A

CAT: 0013-GTR19183984-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183984-01Size:1 mg
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Description
This natural withanolide, isolated from Withania somnifera, acts as a ROR-alpha inhibitor with an IC50 of 11.3 μM. It is a valuable research tool for studying nuclear receptor signaling in contexts such as immunology, circadian biology, and metabolic regulation in both cellular and biochemical assays.
CAS Number
73365-94-3
Product Name Alternative
3β Methoxy 2,3 dihydrowithaferin A, 3βMethoxy2,3dihydrowithaferin A, 3β-Methoxy-2,3-dihydrowithaferin A, 3beta-Methoxy-2,3-dihydrowithaferin A, 3b-Methoxy-2,3-dihydrowithaferin A, Akt, MAPK, Quresimin A
Field of Research
Signal Transduction
Purity
99.98% (May vary between batches)
Smiles
[H][C@@]12C[C@@]3 ([H]) [C@]4 ([H]) CC[C@] ([H]) ([C@H] (C) [C@@]5 ([H]) CC (C) =C (CO) C (=O) O5) [C@@]4 (C) CC[C@]3 ([H]) [C@@]3 (C) C (=O) C[C@H] (OC) [C@H] (O) [C@@]13O2 |t:17|
Molecular Formula
C29H42O7
Molecular Weight
502.65
Storage Conditions
Keep away from direct sunlight, store at low temperature | Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

2,3-dihydro-3beta-methoxy withaferin A

2,3-dihydro-3beta-methoxy withaferin A is a withanolide that is 2,3-dihydrowithaferin A substituted by a beta-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is an epoxy steroid, a primary alcohol, a delta-lactone, a secondary alcohol, a 27-hydroxy steroid, an ergostanoid, a 4-hydroxy steroid and a withanolide. It is functionally related to a withaferin A.

CAS Number73365-94-3
PubChem CID10767792
IUPAC Name(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Molecular FormulaC29H42O7
Molecular Weight502.6
XLogP3.4
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count36
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@@H]([C@@H]6O)OC)C)O5)C)CO
InChI
InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1
InChIKey
MKTMIPAPOLDOQT-QAYSIJLNSA-N
Chemical Structure
2D Structure
2D structure of 2,3-dihydro-3beta-methoxy withaferin A
CAS: 73365-94-3
CID: 10767792
Formula: C29H42O7
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass502.29305367
Monoisotopic Mass502.29305367
Topological Polar Surface Area106 Ų
Heavy Atom Count36
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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