paraherquamide

Formula: C28H35N3O5
Molecular weight: 493.60
Smiles: CC1(C=COC2=C(O1)C=CC3=C2NC(=O)C34CC56CN7CCC(C7(CC5C4(C)C)C(=O)N6C)(C)O)C

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paraherquamide

Names

Structural Information

Physico-chemical Properties

ADME

Toxicity

Medical Chemistry

Fungi

Mycotoxin name: paraherquamide
First synonym: None
Synonyms: Paraherquamide,Paraherquamide A,77392-58-6,(-)-Paraherquamide,UNII-R72VB4E4KC,R72VB4E4KC,BRN 3599562,(-)-Paraherquamide A,(1'S,6'R,7'R,8R,9'S)-6'-hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione,PARAHERQUAMIDE [MI],(1'R,5'AS,7'R,8'AS,9'AR)-2',3',8'A,9'-TETRAHYDRO-1'-HYDROXY-1',4,4,8',8',11'-HEXAMETHYLSPIRO(4H,8H-(1,4)DIOXEPINO(2,3-G)INDOLE-8,7'(8'H)-(5H,6H-5A,9A)(IMINOMETHANO)(1H)CYCLOPENT(F)INDOLIZINE)-9,10'(10H)-DIONE,(1'S,6'R,7'R,8R,9'S)-6'-hydroxy-4,4,6',10',10',13'-hexamethylspiro(10H-(1,4)dioxepino(2,3-g)indole-8,11'-3,13-diazatetracyclo(5.5.2.01,9.03,7)tetradecane)-9,14'-dione,SCHEMBL1547700,DTXSID70998607,CHEBI:200643,GLXC-19175,NSC784317,AT37274,NSC-784317,DA-66485,Q27287870

Smiles: CC1(C=COC2=C(O1)C=CC3=C2NC(=O)C34CC56CN7CCC(C7(CC5C4(C)C)C(=O)N6C)(C)O)C
Isomeric smiles: C[C@]1(CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)N(C3=O)C)O
Inchi: InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-/m0/s1
Inchikey: UVZZDDLIOJPDKX-ITKQZBBDSA-N

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Endpoint	Tool	Value	Unit	Comments	Reference

Fungi id	Species
880	Penicillium paraherquei