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Amoitone B

CAT: 0013-GTR19235672-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235672-02Size:10 mg
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Description
Amoitone B is a cystosporone B-derived small molecule that acts as an agonist for the nuclear receptor NR4A1. This compound has demonstrated anticancer properties in research settings, showing activity in both in vitro cell-based assays and in vivo tumor model studies.
CAS Number
1257228-26-4
Field of Research
Metabolism Research
Smiles
O=C (OCCCCC) CC=1C=C (O) C=C (O) C1C (=O) CCCCCCCC
Molecular Formula
C22H34O5
Molecular Weight
378.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

n-Amyl 2-(3,5-dihydroxy-2-(1-nonanoyl)phenyl)acetate

a Nur77 protein agonist; structure in first source

CAS Number1257228-26-4
PubChem CID67448541
IUPAC Namepentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
Molecular FormulaC22H34O5
Molecular Weight378.5
XLogP6.6
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Heavy Atom Count27
Formal Charge0
Complexity423
SMILES
CCCCCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCCCCC
InChI
InChI=1S/C22H34O5/c1-3-5-7-8-9-10-12-19(24)22-17(14-18(23)16-20(22)25)15-21(26)27-13-11-6-4-2/h14,16,23,25H,3-13,15H2,1-2H3
InChIKey
FCKDHZVFIMRCNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of n-Amyl 2-(3,5-dihydroxy-2-(1-nonanoyl)phenyl)acetate
CAS: 1257228-26-4
CID: 67448541
Formula: C22H34O5
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Exact Mass378.24062418
Monoisotopic Mass378.24062418
Topological Polar Surface Area83.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity423
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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