(12aR,17bS,18aS)-13,17b,18,18a-Tetrahydro-17b-hydroxy-11H-indolo(3',2':4,5)pyrrolo(2,1-c)quinazolino(3,2-a)(1,4)benzodiazepine-5,11(12aH)-dione
Basic information
- CAS
93413-05-9- Standard SMILES
O=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2C[C@]3(O)c4ccccc4N[C@@H]3N12- InChIKey
HYHLSEUXMRFVND-AMDXRBSFSA-N- Molecular formula
- C25H18N4O3
- Average molar mass
- 422.4 g/mol
- Monoisotopic mass
- 422.13789045
Overview
Asperlicin E is a member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is a tertiary alcohol, an aminal, an organic heteroheptacyclic compound and a member of asperlicins.
Names & identifiers
- Preferred name
- (12aR,17bS,18aS)-13,17b,18,18a-Tetrahydro-17b-hydroxy-11H-indolo(3',2':4,5)pyrrolo(2,1-c)quinazolino(3,2-a)(1,4)benzodiazepine-5,11(12aH)-dione
- IUPAC
- (1S,20R,28S)-28-hydroxy-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,22,24,26-decaene-10,18-dione
- English name
- asperlicin E
- Molecular formula
- C25H18N4O3
- Molecular weight
- 422.44
Names & synonyms
Asperlicin E93413-05-9LGN16HT207CHEBI:90903(1S,20R,28S)-28-hydroxy-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,22,24,26-decaene-10,18-dione(12aR,17bS,18aS)-17b-hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione11H-Indolo(3',2':4,5)pyrrolo(2,1-c)quinazolino(3,2-a)(1,4)benzodiazepine-5,11(12aH)-dione, 13,17b,18,18a-tetrahydro-17b-hydroxy-, (12aR-(12aalpha,17balpha,18aalpha))-(12aR,17bS,18aS)-17b-Hydroxy-13,17b,18,18a-tetrahydro-11H-indolo(3',2':4,5)pyrrolo(2,1-c)quinazolino(3,2-a)(1,4)benzodiazepine-5,11(12aH)-dione(1S,20R,28S)-28-hydroxy-3,11,19,21-tetrazaheptacyclo(17.10.0.02,11.04,9.012,17.020,28.022,27)nonacosa-2,4,6,8,12,14,16,22,24,26-decaene-10,18-dioneRefChem:905636(12aR,17bS,18aS)-13,17b,18,18a-Tetrahydro-17b-hydroxy-11H-indolo(3',2':4,5)pyrrolo(2,1-c)quinazolino(3,2-a)(1,4)benzodiazepine-5,11(12aH)-dioneUNII-LGN16HT207
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Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 875
Physicochemical properties
- FDA UNII
- 16 HT207 · LGN16HT207
Chemistry & industry
Additional notes
DefinitionChEBI: A member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the ndole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist.
Related reactions
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Compound notes
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