Logo Anses
Logo Interreg

Paspalicine

  • Formula: C27H31NO3

  • Molecular weight: 417.50

  • Smiles: CC1(C2C(=O)C=C3C4CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=CC=CC=C67)C

Download

Paspalicine

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

Names

  • Mycotoxin name: Paspalicine

  • First synonym: Paspalicine

  • Synonyms: Paspalicine,UNII-J35628M7AA,11024-55-8,J35628M7AA,(1S,4S,5S,16S,19R,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one,Pasapaline,Paspalicin,CHEBI:181382,C20553,Q27281117,4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-2,2,13b,13c-tetramethyl-, (3R,5bR,7aS,13bS,13cS,15aS)-,4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-2,2,13b,13c-tetramethyl-, (3R-(3alpha,5balpha,7abeta,13balpha,13cbeta,15aalpha))-

Identifiers / External links

Structure

  • Smiles: CC1(C2C(=O)C=C3C4CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=CC=CC=C67)C

  • Isomeric smiles: C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@H]1CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C

  • Inchi: InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1

  • Inchikey: HSFKQYJRJBEWKH-XTHGXZEWSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C27H31NO3

  • Molecular weight: 417.50

  • Monoisotopic mass: 417.23039385

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Sub category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Endpoint Tool Value Unit Comments Reference

Fungi