Fumitremorgin a

  • Formula: C32H41N3O7

  • Molecular weight: 579.70

  • Smiles: CC(=CCOC1C2=C3C(CC(OOC(N3C4=C2C=CC(=C4)OC)C=C(C)C)(C)C)N5C1(C(=O)N6CCCC6C5=O)O)C

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Fumitremorgin a

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

Names

  • Mycotoxin name: Fumitremorgin a

  • First synonym: Fumitremorgin a

  • Synonyms: Fumitremorgin A, 12626-18-5, UNII-ZR1C7949XT, ZR1C7949XT, (5R,10S,10aR,14aS,15bS)-10a-hydroxy-7-methoxy-2,2-dimethyl-10-[(3-methylbut-2-en-1-yl)oxy]-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(H,13H)-dione, SCHEMBL1887086, ACon1_001759, CHEBI:72766, BRD8008, DTXSID30925479, BRD-8008, ZINC38139608, NCGC00180170-01, NCGC00180170-02, 5H-12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-((3-methyl-2-butenyl)oxy)-5-(2-methyl-1-propenyl)-, (5R,10S,10aR,14aS,15bS)-, 5H-12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-((3-methyl-2-butenyl)oxy)-5-(2-methyl-1-propenyl)-, (5R-(5-alpha,10-alpha,10a-alpha,14a-alpha,15b-alpha))-, C20564, BRD-K19808008-001-01-0, Q27140132, (9R,14S,17S,23R,24S)-23-hydroxy-5-methoxy-12,12-dimethyl-24-(3-methylbut-2-enoxy)-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione, NCGC00180170-02_C32H41N3O7_5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-[(3-methyl-2-buten-1-yl)oxy]-5-(2-methyl-1-propen-1-yl)-, (5R,10S,10aR,14aS,15bS)-

Identifiers / External links

  • CAS: 12626-18-5

  • PubChem CID: 107713

  • ChemSpiderID: 10196

  • US FDA (UNII): ZR1C7949XT

  • Wikidata (wiki): Q27140132

  • Kyoto Encyclopedia of Genes and Genomes (KEGG) Compound: C20564

  • Chemical Entities of Biological Interest (CHEBI): CHEBI:72766

  • CompTox Chemicals Dashboard (DTXSID): DTXSID30925479

  • Toxin and Toxin Target Database (T3DB): T3D3742

  • SCHEMBL: SCHEMBL1887086

  • TOX21 samples 1: NCGC00180170-01;NCGC00180170-02;NCGC00180170-02_C32H41N3O7_5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10a-hydroxy-7-methoxy-2,2-dimethyl-10-[(3-methyl-2-buten-1-yl)oxy]-5-(2-methyl-1-propen-1-yl)-, (5R,10S,10aR,14aS,15bS)-

Structure

  • Smiles: CC(=CCOC1C2=C3C(CC(OOC(N3C4=C2C=CC(=C4)OC)C=C(C)C)(C)C)N5C1(C(=O)N6CCCC6C5=O)O)C

  • Isomeric smiles: CC(=CCO[C@H]1C2=C3[C@H](CC(OO[C@@H](N3C4=C2C=CC(=C4)OC)C=C(C)C)(C)C)N5[C@@]1(C(=O)N6CCC[C@H]6C5=O)O)C

  • Inchi: InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1

  • Inchikey: ACGHJVZDNQZJOV-BMOJZYMJSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C32H41N3O7

  • Molecular weight: 579.70

  • Monoisotopic mass: 579.29445066

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