N-Demethylamphibine H
Basic information
- CAS
53947-96-9- Standard SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]21)C(C)C- InChIKey
ZAVCUVYFGQXSRX-LKYPGTOMSA-N- Molecular formula
- C32H41N5O6
- Average molar mass
- 591.7 g/mol
- Monoisotopic mass
- 591.30568404
Names & identifiers
- Preferred name
- N-Demethylamphibine H
- IUPAC
- (2S)-N-[(2S)-1-[(3S,7S,10R,13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
- English name
- L-Phenylalaninamide, N-methyl-L-alanyl-L-valyl-(3S)-3-hydroxy-L-prolyl-N-[(1Z)-2-(5-hydroxy-2-methoxyphenyl)ethenyl]-, cyclic (3→4)-ether
- Molecular formula
- C32H41N5O6
- Molecular weight
- 591.71
Names & synonyms
Daechuine S27N-Demethylamphibine HZAVCUVYFGQXSRX-LKYPGTOMSA-NL-Phenylalaninamide, N-methyl-L-alanyl-L-valyl-(3S)-3-hydroxy-L-prolyl-N-[(1Z)-2-(5-hydroxy-2-methoxyphenyl)ethenyl]-, cyclic (3→4)-ether
Database identifiers
- CAS
53947-96-9- PubChem CID
- 156908030
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,010
Experimental & physicochemical properties
Melting Point230 - 231 °C
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 900 · 900.0±65.0 °C(Predicted)
- Density
- 1.177 · 1.177±0.06 g/cm3(Predicted)
- pka
- 12.56 · 12.56±0.40(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
DescriptionNummularine B is cyclopeptide alkaloids was isolated from the roots of Ziziphus jujuba. it has antiviral activity against the porcine epidemic diarrhea virus (PEDV) and potent inhibitory effects on PEDV replication.
Additional notes
DefinitionChEBI: Nummularine B is an oligopeptide.
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