2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid
AlkaPlorer ID: AK569618
Synonym: None
IUPAC Name: (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Structure
SMILES: O=C(O)[C@H](CC1=CNC2=CC=CC=C12)N=C(O)/C=C/C1=CC=C(O)C(O)=C1
InChI: InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+/t16-/m0/s1
InChIKey: XITPERBRJNUFSB-BVBGJJFLSA-N
Reference
3-O-caffeoyl-4-O-feruloylquinic acid from green robusta coffee beans
PubChem CID: 15228042
LOTUS: LTS0061121
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Athyrium filix-femina | Athyrium | Athyriaceae | Polypodiales | Polypodiopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 366.3730000000001
TPSA？: 126.14
MolLogP？: 3.2447000000000017
Number of H-Donors: 5
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Influenza A virus | Influenza A virus | EC50 | 100000.0 | nM | 10.1016/j.bmcl.2013.04.033 |
| Influenza A virus | Neuraminidase | IC50 | 27200.0 | nM | 10.1016/j.bmcl.2013.04.033 |
| Influenza A virus | Neuraminidase | IC50 | 30100.0 | nM | 10.1016/j.bmcl.2013.04.033 |
| None | ADMET | CC50 | 89500.0 | nM | 10.1016/j.bmcl.2013.04.033 |