Molecule

Trichostachine; (2Z,4E)-form

AlkaPlorer ID: AK316346

Synonym: None

IUPAC Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

SMILES: O=C(/C=C/C=C/C1=CC=C2OCOC2=C1)N1CCCC1

InChI: InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+

InChIKey: GQIJYUMTOUBHSH-IJIVKGSJSA-N

PubChem CID: 636537

CAS: 25924-78-1

LOTUS: LTS0275265

SuperNatural Ⅲ: SN0112566-04

NPASS: NPC94280

data_source: manually

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Molecule Weight: 271.316

TPSA？: 38.77

MolLogP？: 2.607100000000001

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Rattus norvegicus	Anandamide amidohydrolase	IC50	61300.0	nM	10.1039/C8MD00432C
Rattus norvegicus	N-acylethanolamine-hydrolyzing acid amidase	IC50	4100.0	nM	10.1039/C8MD00432C
Staphylococcus aureus	Quinolone resistance protein norA	Inhibition	58.46	%	10.1016/j.bmc.2018.12.008
Staphylococcus aureus	Quinolone resistance protein norA	Inhibition	nan	%	10.1016/j.bmc.2018.12.008
Staphylococcus aureus	Quinolone resistance protein norA	MEC	50.0	ug ml-1	10.1016/j.bmc.2018.12.008
Staphylococcus aureus	Staphylococcus aureus	FC	0.0	None	10.1016/j.bmc.2018.12.008
Staphylococcus aureus	Staphylococcus aureus	FC	2.0	None	10.1016/j.bmc.2018.12.008
Staphylococcus aureus	Staphylococcus aureus	GI	nan	None	10.1016/j.bmc.2018.12.008
None	Unchecked	Activity	-29.0	%	10.1021/np900656g
None	Unchecked	Activity	nan	None	10.1021/np900656g
None	Unchecked	Inhibition	nan	%	10.1021/acs.jnatprod.1c01154

AKRT ID	Reaction	Reaction Link ID
AKRT001594	C1CCNC1.O=C([CoA])/C=C/C=C/c1ccc2c(c1)OCO2>>O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1	enzymemap_28879