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Af 1

  • Formula: C45H69N13O10

  • Molecular weight: 952.10

  • Smiles: CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)N

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Af 1

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

  • Mycotoxin name: Af 1

  • First synonym: Af1 neuropeptide

  • Synonyms: AF1 Neuropeptide,130092-56-7,Lys-asn-glu-phe-ile-arg-phe-NH2,H-Lys-asn-Glu-Phe-Ile-Arg-Phe-NH2,Knefirfamide,L-Phenylalaninamide, L-lysyl-L-asparaginyl-L-alpha-glutamyl-L-phenylalanyl-L-isoleucyl-L-arginyl-,Knefirf-NH2,Fmrfamidelike peptide AF1,AF-1,AF 1,ZINC195761157,(4S)-4-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid,L-Lysyl-L-asparaginyl-L-alpha-glutamyl-L-phenylalanyl-L-isoleucyl-L-arginyl-L-phenylalaninamide,(6S,9S,12S,15S)-1-amino-6-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-15-((S)-4-amino-2-((S)-2,6-diaminohexanamido)-4-oxobutanamido)-12-benzyl-9-sec-butyl-1-imino-8,11,14-trioxo-2,7,10,13-tetraazaoctadecan-18-oic acid

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Structure

  • Smiles: CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)N

  • Isomeric smiles: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)N

  • Inchi: InChI=1S/C45H69N13O10/c1-3-26(2)37(44(68)54-30(18-12-22-52-45(50)51)40(64)55-32(38(49)62)23-27-13-6-4-7-14-27)58-43(67)33(24-28-15-8-5-9-16-28)57-41(65)31(19-20-36(60)61)53-42(66)34(25-35(48)59)56-39(63)29(47)17-10-11-21-46/h4-9,13-16,26,29-34,37H,3,10-12,17-25,46-47H2,1-2H3,(H2,48,59)(H2,49,62)(H,53,66)(H,54,68)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,60,61)(H4,50,51,52)/t26-,29-,30-,31-,32-,33-,34-,37-/m0/s1

  • Inchikey: QMVYYEUDJVTXIK-XCWQRLKCSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C45H69N13O10

  • Molecular weight: 952.10

  • Monoisotopic mass: 951.52903545

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