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Chetomin

AlkaPlorer ID: AK006226

Synonym: None

IUPAC Name: (1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-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

Structure

SMILES: CN1C(=O)[C@]2(CC3=CN([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4NC4=CC=CC=C45)N(C)C7=O)C4=CC=CC=C34)SS[C@@]1(CO)C(=O)N2C

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InChI: InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m1/s1

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InChIKey: ZRZWBWPDBOVIGQ-YWZWRZHGSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Chaetomium globosum Chaetomium Chaetomiaceae Sordariales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 710.8850000000001

TPSA？: 138.66000000000005

MolLogP？: 1.8734999999999988

Number of H-Donors: 3

Number of H-Acceptors: 12

RingCount: 11

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus niger Aspergillus niger GI nan None 10.1021/np5007235
Bacillus subtilis Bacillus subtilis MIC 0.78 ug.mL-1 10.1021/np5007235
Candida albicans Candida albicans GI nan None 10.1021/np5007235
Escherichia coli Escherichia coli MIC 50.0 ug.mL-1 10.1021/np5007235
Fusarium graminearum Fusarium graminearum GI nan None 10.1021/np5007235
Fusarium oxysporum f. sp. vasinfectum Fusarium oxysporum f. sp. vasinfectum GI nan None 10.1021/np5007235
Homo sapiens GAMG Inhibition nan % 10.1016/j.bmc.2013.03.068
Homo sapiens Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha IC50 540.0 nM 10.1016/j.bmc.2019.01.042
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 170.0 nM 10.1016/j.ejmech.2012.08.010
Homo sapiens Histone-lysine N-methyltransferase SUV39H1 IC50 66.0 nM 10.1016/j.ejmech.2012.08.010
Homo sapiens U-251 Inhibition nan % 10.1016/j.bmc.2013.03.068
Homo sapiens U-87 MG Inhibition nan % 10.1016/j.bmc.2013.03.068
Saccharomyces cerevisiae Saccharomyces cerevisiae GI nan None 10.1021/np5007235
None Molecular identity unknown Inhibition nan % 10.1016/j.bmc.2013.03.068
None NON-PROTEIN TARGET IC50 0.09 ug.mL-1 10.1021/np0302201
None NON-PROTEIN TARGET IC50 0.17 ug.mL-1 10.1021/np0302201
None No relevant target Inhibition 10.0 % 10.1021/np5007235
None No relevant target Inhibition 18.1 % 10.1021/np5007235
None No relevant target Inhibition 20.0 % 10.1021/np5007235
None Unchecked Inhibition nan % 10.1016/j.bmc.2013.03.068

Metabolism Information