Molecule

4-(2-Aminoethyl)phenol; N-(4-Hydroxy-3,5-dimethoxy-Z-cinnamoyl)

AlkaPlorer ID: AK285433

Synonym: N-cis-Sinapoyltyramine

IUPAC Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

SMILES: COC1=CC(/C=C/C(O)=NCCC2=CC=C(O)C=C2)=CC(OC)=C1O

InChI: InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5+

InChIKey: IEDBNTAKVGBZEP-VMPITWQZSA-N

PubChem CID: 25245053

CAS: 381209-63-8

LOTUS: LTS0016578

SuperNatural Ⅲ: SN0143203-01

NPASS: NPC296898

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Litsea hypophaea	Litsea	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Piper sylvaticum	Piper	Piperaceae	Piperales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Avena fatua	Avena	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 343.3790000000001

TPSA？: 91.51

MolLogP？: 3.327400000000002

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	DU-145	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	Hepatocyte growth factor receptor	IC50	20000.0	nM	10.1016/j.ejmech.2016.04.043
Homo sapiens	HepG2	IC50	20.0	ug.mL-1	10.1021/np070089n
Homo sapiens	KB	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	MCF7	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	MDA-MB-231	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	MDA-MB-231	IC50	50000.0	nM	10.1016/j.ejmech.2016.04.043
Homo sapiens	MDA-MB-231	IC50	72800.0	nM	10.1016/j.ejmech.2016.04.043
Homo sapiens	MDA-MB-468	IC50	80200.0	nM	10.1016/j.ejmech.2016.04.043
Homo sapiens	SK-BR-3	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	WI-38	IC50	20.0	ug.mL-1	10.1021/np070089n
Homo sapiens	WI-38 VA13	IC50	20.0	ug.mL-1	10.1021/np070089n
Homo sapiens	ZR-75-1	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
Mus musculus	BV-2	IC50	50000.0	nM	10.1021/acs.jnatprod.1c00055
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	100.0	ug.mL-1	10.1021/np100022s
Staphylococcus aureus	Staphylococcus aureus	MIC	62.5	ug.mL-1	10.1007/s00044-012-0419-x
Streptococcus pyogenes	Streptococcus pyogenes	MIC	62.5	ug.mL-1	10.1007/s00044-012-0419-x
None	NON-PROTEIN TARGET	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
None	NON-PROTEIN TARGET	Inhibition	nan	%	10.1007/s00044-012-0419-x

AKRT ID	Reaction	Reaction Link ID
AKRT011493	COc1cc(/C=C/C(=O)[CoA])cc(OC)c1O.NCCc1ccc(O)cc1>>COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O	RXN-8714