Molecule

(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

AlkaPlorer ID: AK096034

Synonym: None

IUPAC Name: (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

Structure

SMILES: OC1=N[C@@H](CC2=CC=C(O)C=C2)C(O)=N[C@H]1CC1=CC=C(O)C=C1

InChI: InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1

InChIKey: NGPCLOGFGKJCBP-HOTGVXAUSA-N

Reference

Brain metabolomic profiling of eastern honey bee (Apis cerana) infested with the mite Varroa destructor

PubChem CID: 11267350

LOTUS: LTS0020118

SuperNatural Ⅲ: SN0244973-01

NPASS: NPC311737

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 326.35200000000003

TPSA？: 105.64

MolLogP？: 2.546800000000001

Number of H-Donors: 4

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Actinomyces naeslundii	Actinomyces naeslundii	Activity	nan	None	10.1016/j.bmc.2018.11.042
Candida albicans	Candida albicans	Activity	20.0	%	10.1016/j.bmc.2018.11.042
Candida albicans	Candida albicans	Activity	nan	None	10.1016/j.bmc.2018.11.042
Candida albicans	Candida albicans	GI	nan	None	10.1016/j.bmc.2018.11.042
Escherichia coli	Escherichia coli	MIC	192.0	ug.mL-1	10.1016/j.bmc.2018.11.042
Fusobacterium nucleatum	Fusobacterium nucleatum	Inhibition	nan	%	10.1016/j.bmc.2018.11.042
Homo sapiens	Calpain 1	Inhibition	0.0	%	10.1016/j.bmcl.2005.04.031
Limosilactobacillus fermentum	Limosilactobacillus fermentum	Inhibition	nan	%	10.1016/j.bmc.2018.11.042
Listeria monocytogenes	Listeria monocytogenes	MIC	192.0	ug.mL-1	10.1016/j.bmc.2018.11.042
Mycobacterium tuberculosis	Cytochrome P450	Activity	2.7	%	10.1021/acs.jmedchem.9b01199
Mycobacterium tuberculosis	Cytochrome P450	Activity	52.0	%	10.1021/acs.jmedchem.9b01199
Mycobacterium tuberculosis	Cytochrome P450	Kd	30000.0	nM	10.1021/acs.jmedchem.9b01199
Porphyromonas gingivalis	Porphyromonas gingivalis	Inhibition	nan	%	10.1016/j.bmc.2018.11.042
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	192.0	ug.mL-1	10.1016/j.bmc.2018.11.042
Rattus norvegicus	Mu opioid receptor	Activity	nan	None	10.1016/j.bmc.2018.11.042
Staphylococcus aureus	Staphylococcus aureus	MIC	192.0	ug.mL-1	10.1016/j.bmc.2018.11.042
Streptococcus mutans	Streptococcus mutans	Activity	nan	None	10.1016/j.bmc.2018.11.042
Streptococcus mutans	Streptococcus mutans	GI	nan	None	10.1016/j.bmc.2018.11.042
Streptococcus mutans	Streptococcus mutans	Inhibition	nan	%	10.1016/j.bmc.2018.11.042
Streptococcus mutans	Streptococcus mutans	MBC	192.0	ug ml-1	10.1016/j.bmc.2018.11.042
Streptococcus mutans	Streptococcus mutans	MIC	96.0	ug.mL-1	10.1016/j.bmc.2018.11.042
None	ADMET	LogP app	-6.17	None	10.1016/j.bmc.2007.03.040
None	No relevant target	LogP	1.11	None	10.1016/j.bmc.2007.03.040
None	Unchecked	Kd	5820.0	nM	10.1021/acs.jmedchem.7b01562
None	Unchecked	Kd	12300.0	nM	10.1039/d2md00155a
None	Unchecked	Kd	17200.0	nM	10.1016/j.ejmech.2022.114105
None	Unchecked	OD	395.0	nm	10.1039/d2md00155a

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT023604	O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1>>O=C1N[C@H]2Cc3ccc(O)c(c3)-c3cc(ccc3O)C[C@@H]1NC2=O	RXN-14313