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12-Deoxywithastramonolide

CAT: 0804-HY-N7195-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N7195-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
12-Deoxywithastramonolide is a principle bioactive compound found in ashwagandha (W. somnifera) . 12-Deoxywithastramonolide possesses antioxidant and enzyme inhibitory effects[1].
CAS Number
60124-17-6
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/12-deoxywithastramonolide.html
Purity
99.17
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
CC(C[C@]([H])([C@H]([C@]1(CC[C@]2([C@@]3([C@H]4[C@@H]([C@@](O)(CC=CC5=O)[C@]5([C@]3(CC[C@@]21C)[H])C)O4)[H])[H])[H])C)OC6=O)=C6CO
Molecular Formula
C28H38O6
Molecular Weight
470.60
References & Citations
[1]Shivraj Hariram Nile, et al. Subcritical water extraction of withanosides and withanolides from ashwagandha (Withania somnifera L) and their biological activities. Food Chem Toxicol. 2019 Oct;132:110659.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-((1S)-1-((2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one

12-deoxywithastramonolide is a withanolide.

CAS Number60124-17-6
PubChem CID44576309
IUPAC Name(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Molecular FormulaC28H38O6
Molecular Weight470.6
XLogP4
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity999
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]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)CO
InChI
InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
InChIKey
AWVMHXZWAKRDGG-MEBIVHGNSA-N
Chemical Structure
2D Structure
2D structure of (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-((1S)-1-((2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one
CAS: 60124-17-6
CID: 44576309
Formula: C28H38O6
MW: 470.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.6
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass470.26683893
Monoisotopic Mass470.26683893
Topological Polar Surface Area96.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity999
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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