Molecule

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

AlkaPlorer ID: AK124524

Synonym: None

IUPAC Name: (3S,6S)-3-benzyl-6-[(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=CC=C1

InChI: InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1

InChIKey: GRWVBLRIPRGGPD-HOTGVXAUSA-N

Reference

Diketopiperazine constituents of marine Bacillus subtilis

PubChem CID: 11438306

LOTUS: LTS0203150

SuperNatural Ⅲ: SN0113721-02

NPASS: NPC82963

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Panax notoginseng	Panax	Araliaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dioscorea japonica	Dioscorea	Dioscoreaceae	Dioscoreales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dioscorea polystachya	Dioscorea	Dioscoreaceae	Dioscoreales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Portulaca oleracea	Portulaca	Portulacaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 310.353

TPSA？: 85.41000000000001

MolLogP？: 2.841200000000001

Number of H-Donors: 3

Number of H-Acceptors: 3

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	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	A549	IC50	10000.0	nM	10.1016/j.bmc.2018.11.042
Homo sapiens	Calpain 1	Inhibition	0.0	%	10.1016/j.bmcl.2005.04.031
Homo sapiens	Fibroblast	Activity	nan	None	10.1016/j.bmc.2018.11.042
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	1.4	%	10.1021/acs.jmedchem.9b01199
Mycobacterium tuberculosis	Cytochrome P450	Activity	5.0	%	10.1021/acs.jmedchem.9b01199
Mycobacterium tuberculosis	Cytochrome P450	Kd	80800.0	nM	10.1021/acs.jmedchem.9b01199
Mycobacterium tuberculosis	Cytochrome P450	Stability	nan	%	10.1021/acs.jmedchem.9b01199
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	100000.0	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	GI	nan	None	10.1016/j.bmc.2018.11.042
Streptococcus mutans	Streptococcus mutans	Inhibition	20.0	%	10.1016/j.bmc.2018.11.042
Streptococcus mutans	Streptococcus mutans	Inhibition	nan	%	10.1016/j.bmc.2018.11.042