Octopamine; (ξ)-form, N-(3-Hydroxy-4-methoxy-E-cinnamoyl)
AlkaPlorer ID: AK308505
Synonym: N-trans-Isoferuloyloctopamine
IUPAC Name: (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
Structure
SMILES: COC1=CC=C(/C=C/C(O)=NCC(O)C2=CC=C(O)C=C2)C=C1O
InChI: InChI=1S/C18H19NO5/c1-24-17-8-2-12(10-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+
InChIKey: YMUNILWOTSCYLI-YCRREMRBSA-N
Source
Properties Information
Molecule Weight: 329.35200000000003
TPSA？: 102.51
MolLogP？: 2.8097000000000008
Number of H-Donors: 4
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 17.53 | ug.mL-1 | 10.1021/np200877u |
| Homo sapiens | Ca9-22 | IC50 | 16.84 | ug.mL-1 | 10.1021/np200877u |
| Homo sapiens | HepG2 | IC50 | 8.18 | ug.mL-1 | 10.1021/np200877u |
| Homo sapiens | MCF7 | IC50 | 20.0 | ug.mL-1 | 10.1021/np200877u |
| Homo sapiens | MDA-MB-231 | IC50 | 20.0 | ug.mL-1 | 10.1021/np200877u |
| None | ADMET | Activity | nan | None | 10.1021/np200877u |
| None | NON-PROTEIN TARGET | IC50 | 15.31 | ug.mL-1 | 10.1021/np200877u |
| None | NON-PROTEIN TARGET | IC50 | 24600.0 | nM | 10.1021/np300655y |
| None | NON-PROTEIN TARGET | Inhibition | 22.58 | % | 10.1021/np200877u |
| None | NON-PROTEIN TARGET | Inhibition | 24.05 | % | 10.1021/np200877u |
| None | Radical scavenging activity | IC50 | 62400.0 | nM | 10.1021/np300655y |