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Withanolide D

CAT: 0013-GTR19279398-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279398-01Size:10 mg
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Description
Withanolide D (Compound 2) is a steroidal lactone found in Withania somnifera (L.) Dunal. It exhibits cytotoxicity against various cancer cell lines, with IC50 values of 324 nM for CHP-100 cells and 710 nM for 293T cells. Additionally, Withanolide D activates heat shock factor 1 (HSF1) -dependent stress response and can be used in lymphoma cancer research.
CAS Number
30655-48-2
Smiles
C[C@]12[C@]3 ([C@] (O3) (C[C@@]4 ([C@@]1 (CC[C@@]5 (C) [C@]4 (CC[C@@]5 ([C@@] (C) (O) [C@]6 (CC (C) =C (C) C (=O) O6) [H]) [H]) [H]) [H]) [H]) [H]) [C@@H] (O) C=CC2=O
Molecular Formula
C28H38O6
Molecular Weight
470.61
Notes
For research use only.

Chemical Information

Withanolide D

Withanolide D is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is an epoxy steroid, a delta-lactone, a tertiary alcohol, a secondary alcohol, a 20-hydroxy steroid, an ergostanoid, an enone, a 4-hydroxy steroid and a withanolide.

CAS Number30655-48-2
PubChem CID161671
IUPAC Name(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Molecular FormulaC28H38O6
Molecular Weight470.6
XLogP3.1
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity1030
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](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)O)C
InChI
InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1
InChIKey
SASUFNRGCZMRFD-JCUIILOWSA-N
Chemical Structure
2D Structure
2D structure of Withanolide D
CAS: 30655-48-2
CID: 161671
Formula: C28H38O6
MW: 470.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.6
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass470.26683893
Monoisotopic Mass470.26683893
Topological Polar Surface Area96.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity1030
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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