EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Nigragillin
	Molecular Formula	C13H22N2O
	IUPAC Name*	(2E,4E)-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexa-2,4-dien-1-one
	SMILES	C/C=C/C=C/C(=O)N1C[C@@H](N(C[C@H]1C)C)C
	InChI	InChI=1S/C13H22N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h5-8,11-12H,9-10H2,1-4H3/b6-5+,8-7+/t11-,12+/m0/s1
	InChIKey	DVCNHRTYSUTLOS-OJRXFFSMSA-N
	Synonyms	Nigragillin; Nigragilline; (2E,4E)-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexa-2,4-dien-1-one; 24779-38-2; MLS004256132; CHEBI:133753; DTXSID701141830; SMR003081017; N-Methyl-trans-2,5-dimethyl-N'-sorbylpiperazine; 1-[(2E,4E)-Hexa-2,4-dienoyl]-2,4,5-trimethylpiperazine; 1,2beta,5alpha-Trimethyl-4-[(2E,4E)-1-oxohexa-2,4-dienyl]piperazine; rel-(+)-(2E,4E)-1-[(2R,5S)-2,4,5-Trimethyl-1-piperazinyl]-2,4-hexadien-1-one
	CAS	24779-38-2
	PubChem CID	15939563
	ChEMBL ID	CHEMBL2208202

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Diazinanes Subclass: Piperazines Direct Parent: N-methylpiperazines	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	222.33	ALogp:	1.9
HBD:	0	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	23.6	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.528

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.51	MDCK Permeability:	0.00003450
Pgp-inhibitor:	0.426	Pgp-substrate:	0.011
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.298
30% Bioavailability (F30%):	0.495

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.638	Plasma Protein Binding (PPB):	55.17%
Volume Distribution (VD):	1.136	Fu:	66.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.019	CYP1A2-substrate:	0.12
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.938
CYP2C9-inhibitor:	0.003	CYP2C9-substrate:	0.241
CYP2D6-inhibitor:	0.018	CYP2D6-substrate:	0.871
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.328

ADMET: Excretion

Clearance (CL):

5.352

Half-life (T1/2):

0.651

ADMET: Toxicity

hERG Blockers:	0.108	Human Hepatotoxicity (H-HT):	0.919
Drug-inuced Liver Injury (DILI):	0.328	AMES Toxicity:	0.267
Rat Oral Acute Toxicity:	0.946	Maximum Recommended Daily Dose:	0.809
Skin Sensitization:	0.958	Carcinogencity:	0.846
Eye Corrosion:	0.162	Eye Irritation:	0.164
Respiratory Toxicity:	0.962

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC001463		0.321			D00DKK		0.172
ENC001733		0.296			D0G3PI		0.172
ENC001748		0.257			D02DGU		0.172
ENC002528		0.257			D0FG6M		0.165
ENC002196		0.250			D03ZFG		0.160
ENC005052		0.247			D0S2JI		0.159
ENC004110		0.243			D06RCB		0.157
ENC002015		0.241			D02IOH		0.157
ENC003757		0.240			D0T3NY		0.151
ENC001421		0.240			D0R0ZL		0.150

*Note: the compound similarity was calculated by RDKIT.