Verticillin C

Formula: C30H28N6O7S5
Molecular weight: 744.90
Smiles: CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SSS9)CO)C)O
Type: Epipolythiopiperazine-3,6-dione

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Verticillin C

Names

Structural Information

Physico-chemical Properties

ADME

Toxicity

Medical Chemistry

Fungi

Mycotoxin name: Verticillin C
First synonym: None
Synonyms: Verticillin C,Verticillin C [MI],UNII-6HF41H92UT,6HF41H92UT,51798-48-2,Q27264916

Smiles: CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SSS9)CO)C)O
Isomeric smiles: C[C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@]67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SSS9)CO)C)O
Inchi: InChI=1S/C30H28N6O7S5/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-48-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1
Inchikey: BMACAVUSMBJNME-LRESJZTJSA-N

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Category	Sub category	Endpoint	Tool	QSAR ID	Value	Unit	Comments	Reference

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Endpoint	Tool	Value	Unit	Comments	Reference

Fungi id	Species
1178	Verticillium sp.