Exserohilone

CAT: 0931-TN7684-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-TN7684-02Size:50 mg

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CAS Number

99572-22-2

Target

ROS, Reactive Oxygen Species

Related Pathways

Metabolism, Immunology/Inflammation, NF-κB

Bioactivity

Exserohilone ((-) -Exserohilone), a thiodiketopiperazine derivative, inhibits TNF-α-induced ROS generation and MMP-1 secretion, while increasing procollagen type I α1 secretion in human dermal fibroblasts [1].

Smiles

S(C)[C@@]12N([C@@]3([C@@](C1)(C(=O)C=C[C@H]3O)[H])[H])C(=O)[C@]4(SC)N(C2=O)[C@@]5([C@@](C4)(C(=O)C=C[C@H]5O)[H])[H]

Molecular Formula

C20H22N2O6S2

Molecular Weight

450.53

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

1H,6H-Pyrazino(1,2-a:4,5-a')diindole-1,6,8,13(4H,6aH)-tetrone, 4a,7,7a,11,11a,13a,14,14a-octahydro-4,11-dihydroxy-6a,13a-bis(methylthio)-, (4R,4aR,6aS,7aR,11R,11aR,13aS,14aR)-rel-(-)-

Exserohilone is a member of indoles.

CAS Number	99572-22-2
PubChem CID	442856
IUPAC Name	(1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone
Molecular Formula	C20H22N2O6S2
Molecular Weight	450.5
XLogP	-0.9
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Heavy Atom Count	30
Formal Charge	0
Complexity	862

SMILES

CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@@H](C=CC3=O)O

InChI

InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1

InChIKey

FWPMSYUTOOUASJ-GFIYPFTLSA-N

Chemical Structure

2D Structure

CAS: 99572-22-2

CID: 442856

Formula: C20H22N2O6S2

MW: 450.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	450.5
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	450.09192877
Monoisotopic Mass	450.09192877
Topological Polar Surface Area	166 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	862
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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
HY-N12653	Exserohilone

Exserohilone

Chemical Information

Alternative Products

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