(2S)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid
AlkaPlorer ID: AK319226
Synonym: None
IUPAC Name: (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Structure
SMILES: O=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)/C=C/C1=CC=C(O)C(O)=C1
InChI: InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+/t14-/m0/s1
InChIKey: JRXLVUMFJASLDR-PXYYCUNGSA-N
Reference
Caffeoyltyrosine from green robusta coffee beans
PubChem CID: 10308838
LOTUS: LTS0216580
SuperNatural Ⅲ: SN0173563-03
NPASS: NPC223548
Source
Properties Information
Molecule Weight: 343.3350000000001
TPSA？: 130.58
MolLogP？: 2.4690000000000003
Number of H-Donors: 5
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Amyloid-beta A4 protein | IC50 | 87800.0 | nM | 10.1016/j.bmc.2018.04.044 |
| Homo sapiens | Amyloid-beta A4 protein | Inhibition | nan | % | 10.1016/j.bmc.2018.04.044 |
| Klebsiella pneumoniae | UDP-galactopyranose mutase | Inhibition | nan | % | 10.1016/j.bmc.2022.116896 |
| Mycobacterium tuberculosis | UDP-galactopyranose mutase | Inhibition | 18.0 | % | 10.1016/j.bmc.2022.116896 |