Metachromins X

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Description

Metachromins X is a sesquiterpene quinone that arrests the cell cycle progression of HeLa/Fucci2 cells at S/G2/M phase[1].

CAS Number

2408641-10-9

UNSPSC

12352211

Target

Others

Type

Natural Products

Related Pathways

Others

Applications

Cancer-programmed cell death

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/metachromins-x.html

Solubility

10 mM in DMSO

Smiles

COC1=CC(C(O)=C(C1=O)C/C=C(CCC2=C(CCCC2(C)C)C)\C)=O

Molecular Formula

C22H30O4

Molecular Weight

358.47

References & Citations

[1]Hitora Y, et al. Metachromins X and Y from a marine sponge Spongia sp. and their effects on cell cycle progression. Bioorg Med Chem. 2020 Jan 15;28 (2) :115233.

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

Metachromins X

CAS Number	2408641-10-9
PubChem CID	156019138
IUPAC Name	2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione
Molecular Formula	C22H30O4
Molecular Weight	358.5
XLogP	4.7
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	26
Formal Charge	0
Complexity	729

SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/CC2=C(C(=O)C=C(C2=O)OC)O)/C

InChI

InChI=1S/C22H30O4/c1-14(9-11-17-15(2)7-6-12-22(17,3)4)8-10-16-20(24)18(23)13-19(26-5)21(16)25/h8,13,24H,6-7,9-12H2,1-5H3/b14-8+

InChIKey

LWZZFLJQHHLKJG-RIYZIHGNSA-N

Chemical Structure

2D Structure

CAS: 2408641-10-9

CID: 156019138

Formula: C22H30O4

MW: 358.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	358.5
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	358.21440943
Monoisotopic Mass	358.21440943
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	729
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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