Atractylone

Compound Structure:

Synonyms:

Atractylon;6989-21-5;Atractylone;(4aS,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan;CHEMBL486189;CHEBI:80796;(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9;hexahydrobenzo[f][1]benzofuran

Compound ID:

NMPC-608

PubChem ID:

3080635

Molecular Formula:

C15H20O

Canonical SMILES:

CC1=COC2=C1CC3C(=C)CCCC3(C2)C

InChIKey:

TYPSVDGIQAOBAD-DZGCQCFKSA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	216.32 g/mol
XLogP3-AA	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	216.151415257 g/mol
Monoisotopic Mass	216.151415257 g/mol
Topological Polar Surface Area	13.1Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Eugenia uniflora

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