Molecule

Dopamine; N-(4-Hydroxy-3-methoxy-Z-cinnamoyl)

AlkaPlorer ID: AK297046

Synonym: N-cis-Feruloyldopamine, Tuberosine A

IUPAC Name: (E)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

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

InChI: InChI=1S/C18H19NO5/c1-24-17-11-12(3-6-15(17)21)4-7-18(23)19-9-8-13-2-5-14(20)16(22)10-13/h2-7,10-11,20-22H,8-9H2,1H3,(H,19,23)/b7-4+

InChIKey: ZRLYUFOWFPPSTD-QPJJXVBHSA-N

PubChem CID: 16119330

CAS: 219773-49-6

LOTUS: LTS0199636

SuperNatural Ⅲ: SN0478348-01

NPASS: NPC178571

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Atraphaxis frutescens	Atraphaxis	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 329.352

TPSA？: 102.51

MolLogP？: 3.024400000000002

Number of H-Donors: 4

Number of H-Acceptors: 5

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	IC50	nan	None	10.1021/np900207z
Homo sapiens	HepG2	IC50	20.0	ug.mL-1	10.1021/np070089n
Homo sapiens	MCF7	IC50	nan	None	10.1021/np900207z
Homo sapiens	Tyrosinase	IC50	50000.0	nM	10.1021/acs.jmedchem.0c00994
Homo sapiens	Tyrosinase	Inhibition	62.0	%	10.1016/j.bmcl.2006.01.022
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
Mus musculus	RAW264.7	IC50	39900.0	nM	10.1016/j.bmcl.2019.05.011
Staphylococcus aureus	Staphylococcus aureus	MIC	62.5	ug.mL-1	10.1007/s00044-012-0419-x
Streptococcus pyogenes	Streptococcus pyogenes	MIC	125.0	ug.mL-1	10.1007/s00044-012-0419-x
None	No relevant target	IC50	30700.0	nM	10.1021/acs.jnatprod.6b00720
None	Radical scavenging activity	Activity	60.0	%	10.1016/j.bmcl.2006.01.022
None	Unchecked	IC50	291000.0	nM	10.1021/acs.jnatprod.6b00720
None	Unchecked	IC50	5000000.0	nM	10.1021/acs.jnatprod.6b00720

AKRT ID	Reaction	Reaction Link ID
AKRT011509	COc1cc(/C=C/C(=O)[CoA])ccc1O.NCCc1ccc(O)c(O)c1>>COc1cc(/C=C/C(=O)NCCc2ccc(O)c(O)c2)ccc1O	enzymemap_28451