Withacoagin

CAT: 0013-GTR19266304-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19266304-02Size:50 mg

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Description

Withacoagin is a withanolide isolated from the roots of Indian ginseng. It exhibits various biological activities, including adaptogenic, anti-inflammatory, and antioxidant properties. Withacoagin modulates the activity of several enzymes and pathways associated with oxidative stress and inflammation and can alleviate HIV-1 infection.

CAS Number

119539-81-0

Field of Research

Infectious Disease & Virology, Protein Biochemistry

Smiles

C[C@@]12[C@@]3 ([C@] ([C@]4 ([C@] (C) (CC3) [C@@] ([C@@] (C) (O) [C@]5 (CC (C) =C (C) C (=O) O5) [H]) (CC4) [H]) [H]) (C=C[C@@]1 (O) CC=CC2=O) [H]) [H]

Molecular Formula

C28H38O5

Molecular Weight

454.60

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Withacoagin

withacoagin has been reported in Withania coagulans and Withania somnifera with data available.

CAS Number	119539-81-0
PubChem CID	14236709
IUPAC Name	(2R)-2-[(1R)-1-hydroxy-1-[(5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Molecular Formula	C28H38O5
Molecular Weight	454.6
XLogP	3.9
Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	33
Formal Charge	0
Complexity	992

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[C@@]5([C@@]4(C(=O)C=CC5)C)O)C)O)C

InChI

InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-9-8-19-18-10-14-28(32)12-6-7-22(29)26(28,4)20(18)11-13-25(19,21)3/h6-7,10,14,18-21,23,31-32H,8-9,11-13,15H2,1-5H3/t18-,19-,20-,21-,23+,25-,26-,27+,28-/m0/s1

InChIKey

UYRXFMXVVKNLDH-VHXUWDKCSA-N

Chemical Structure

2D Structure

CAS: 119539-81-0

CID: 14236709

Formula: C28H38O5

MW: 454.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	454.6
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	454.27192431
Monoisotopic Mass	454.27192431
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	992
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TN11501-01	Withacoagin

Withacoagin

Chemical Information

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