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Chaetomin

  • Formula: C31H30N6O6S4

  • Molecular weight: 710.90

  • Smiles: CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO

  • Type: Epipolythiopiperazine-3,6-dione

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Chaetomin

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Chaetomin

  • First synonym: None

  • Synonyms: Chetomin,Chaetomin,1403-36-7,BKU7CX6USX,BRN 0077366,CHEMBL499593,4-27-00-09496 (Beilstein Handbook Reference),NSC-289491,NSC 289491,(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,2,3S,5aR,6,10bS,11-hexahydro-3-(hydroxymethyl)-10b-[(1S,4S)-3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl]-1H-indol-1-yl]-2-methyl-3,11aS-epidithio-11aH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione,3,11a-Epidithio-11aH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione, 2,3,5a,6,10b,11-hexahydro-3-(hydroxymethyl)-10b-[(1S,4S)-3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl]-1H-indol-1-yl]-2-methyl-, (3S,5aR,10bS,11aS)-,(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,3,11a-Epidithio-11aH-pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4-dione, 2,3,5a,6,10b,11-hexahydro-3-(hydroxymethyl)-10b-((1S,4S)-3-((4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo(2.2.2)oct-1-yl)methyl)-1H-indol-1-yl)-2-methyl-, (3S,5aR,10bS,11aS)-,UNII-BKU7CX6USX,SCHEMBL1098248,ZRZWBWPDBOVIGQ-YWZWRZHGSA-N,GLXC-10588,BDBM50396027,AKOS040759040,DA-62263,MS-31200,HY-107553,CS-0028866,M04053,14-(Hydroxymethyl)-3-[3-[[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

Identifiers / External links

Structure

  • Smiles: CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO

  • Isomeric smiles: CN1C(=O)[C@]2(N(C(=O)[C@@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@]56C[C@]78C(=O)N([C@](C(=O)N7[C@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO

  • 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

  • Inchikey: ZRZWBWPDBOVIGQ-YWZWRZHGSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C31H30N6O6S4

  • Molecular weight: 710.90

  • Monoisotopic mass: 710.11096739

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