Chaetocin

CAT: 0931-T6803-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T6803-01Size:1 mg

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CAS Number

28097-03-2

Target

Histone Methyltransferase, Antibacterial, Antibiotic

Related Pathways

Chromatin/Epigenetic, Microbiology/Virology

Purity

0.9882

Bioactivity

Chaetocin, a natural product from Chaetomium species, is a histone methyltransferase inhibitor with IC50 of 0.8 μM, 2.5 μM and 3 μM for dSU (VAR) 3-9, mouse G9a and Neurospora crassa DIM5, respectively.

Smiles

CN1C(=O)C23CC4(C(Nc5ccccc45)N2C(=O)C1(CO)SS3)C12CC34SSC(CO)(N(C)C3=O)C(=O)N4C1Nc1ccccc21

Molecular Formula

C30H28N6O6S4

Molecular Weight

696.84

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Chaetocin

Chaetocin a has been reported in Collariella virescens with data available.

CAS Number	28097-03-2
PubChem CID	11657687
IUPAC Name	(1S,3R,11R,14S)-14-(hydroxymethyl)-3-[(1S,3R,11R,14S)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Molecular Formula	C30H28N6O6S4
Molecular Weight	696.8
XLogP	2
Topological Polar Surface Area	247
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Heavy Atom Count	46
Formal Charge	0
Complexity	1400

SMILES

CN1C(=O)[C@@]23C[C@]4([C@@H](N2C(=O)[C@@]1(SS3)CO)NC5=CC=CC=C54)[C@]67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)CO)C

InChI

InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1

InChIKey

PZPPOCZWRGNKIR-PNVYSBBASA-N

Chemical Structure

2D Structure

CAS: 28097-03-2

CID: 11657687

Formula: C30H28N6O6S4

MW: 696.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	696.8
XLogP3	2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Exact Mass	696.09531733
Monoisotopic Mass	696.09531733
Topological Polar Surface Area	247 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1400
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
A4502-10	Chaetocin
TBZ2883	Chaetocin A

Chaetocin

Chemical Information

Alternative Products

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