PR toxin
[(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
Molecular Identity
PR toxin
[(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
PubChem CID: 440907
PR-toxin is an oxacycle.
2D Structure
Properties
C17H20O6
Molecular Formula
320.30
Molecular Weight
g/mol
320.1260
Exact Mass
Da
0.2
XLogP
Drug-like (Lipinski: < 5)
85.5
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
6
H-Bond Acceptors
668
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C2C(O2)C3=CC(=O)C4(CC13C)C(O4)(C)C=O)OC(=O)CIsomeric SMILES
SMILES: C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)[C@@](O4)(C)C=O)OC(=O)CSynonyms(20)
PR ToxinPR-toxinToxin PR56299-00-4PR TOXINEToxin (Penicillium roquefortii)F9W0X88AFMPenicillium roqueforti toxin[(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetateSpiro(naphth(1,2-b)oxirene-5(1aH),2'-oxirane)-3'-carboxaldehyde, 2-(acetyloxy-2,3,3a,4,6,7b-hexahydro-3,3',3a-trimethyl-6-oxo-, (1aR,2R,2'R,3R,3'S,3aR,7bS)-((1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxo-spiro(2,3,4,7b-tetrahydro-1aH-naphtho(1,2-b)oxirene-5,2'-oxirane)-2-yl) acetate((1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxospiro(2,3,4,7b-tetrahydro-1aH-naphtho(1,2-b)oxirene-5,2'-oxirane)-2-yl) acetate[(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxo-spiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetateRefChem:175682(3'-formyl-3,3',3a-trimethyl-6-oxospiro(2,3,4,7b-tetrahydro-1aH-naphtho(1,2-b)oxirene-5,2'-oxirane)-2-yl) acetate
Data from PubChem (NCBI)
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