Molecule

(1R,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.0¹,⁹.0³,⁸]pentadeca-3(8),4,6-triene-10,14-dione

AlkaPlorer ID: AK065976

Synonym: None

IUPAC Name: (1R,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6-triene-10,14-dione

Structure

SMILES: CN1C(=O)[C@]23CC4=CC=CC(O)=C4N2C(=O)[C@@]1(CO)SS3

InChI: InChI=1S/C13H12N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,16-17H,5-6H2,1H3/t12-,13-/m1/s1

InChIKey: BNNLUYCZQNYABS-CHWSQXEVSA-N

Reference

Gliotoxin Analogues from a Marine-Derived Fungus, <i>Penicillium</i> sp., and Their Cytotoxic and Histone Methyltransferase Inhibitory Activities

PubChem CID: 13989137

LOTUS: LTS0039710

SuperNatural Ⅲ: SN0030388-01

NPASS: NPC166169

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Saussurea macrota	Saussurea	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lagochilus inebrians	Lagochilus	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Elysia tuca	Elysia	Plakobranchidae	None	Gastropoda	Mollusca	Metazoa	Eukaryota
Penicillium sp.	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Sterculia parviflora	Sterculia	Malvaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 324.383

TPSA？: 81.08000000000001

MolLogP？: 0.5331999999999997

Number of H-Donors: 2

Number of H-Acceptors: 6

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	IC50	2600.0	nM	10.1021/np200740e
Homo sapiens	Histone-lysine N-methyltransferase SETD7	Inhibition	nan	%	10.1021/np200740e
Mus musculus	P388	IC50	56.0	nM	10.1021/np200740e