Leptosphaerodione

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Description

Leptosphaerodione, isolated from Remotididymella sp. Fungus, is a potent ubiquitin-proteasome system (UPS) inhibitor. Leptosphaerodione exhibits cytotoxicity in HeLa cells with IC50 value of 3.2 μM. Anti-tumor agent[1].

CAS Number

138039-33-5

UNSPSC

12352005

Target

Proteasome

Type

Natural Products

Related Pathways

Metabolic Enzyme/Protease

Applications

Cancer-Kinase/protease

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/leptosphaerodione.html

Solubility

10 mM in DMSO

Smiles

OC1=C2C(C=C(C(C2=O)=O)OC)=CC3=C1COC(/C(C)=C/C(C)CC)=C3

Molecular Formula

C21H22O5

Molecular Weight

354.40

References & Citations

Remotididymella

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

Leptosphaerodione

CAS Number	138039-33-5
PubChem CID	15735803
IUPAC Name	10-hydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione
Molecular Formula	C21H22O5
Molecular Weight	354.4
XLogP	4.9
Topological Polar Surface Area	72.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	687

SMILES

CCC(C)/C=C(\C)/C1=CC2=C(CO1)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O

InChI

InChI=1S/C21H22O5/c1-5-11(2)6-12(3)16-8-13-7-14-9-17(25-4)20(23)21(24)18(14)19(22)15(13)10-26-16/h6-9,11,22H,5,10H2,1-4H3/b12-6+

InChIKey

YIEXBFWEBRLCNL-WUXMJOGZSA-N

Chemical Structure

2D Structure

CAS: 138039-33-5

CID: 15735803

Formula: C21H22O5

MW: 354.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	354.4
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	354.14672380
Monoisotopic Mass	354.14672380
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	687
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5817407	Leptosphaerodione

Leptosphaerodione

Chemical Information

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