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	Piperlongumine
	Molecular Formula	C17H19NO5
	IUPAC Name*	1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
	SMILES	COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O
	InChI	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
	InChIKey	VABYUUZNAVQNPG-BQYQJAHWSA-N
	Synonyms	Piperlongumine; Piplartine; 20069-09-4; Piperlongumin; (E)-1-(3-(3,4,5-trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one; PPLGM; CHEBI:8241; SGD66V4SVJ; 1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one; 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one; BRD2293; BRD-2293; 2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-; UNII-SGD66V4SVJ; (E)-1-[3-(3,4,5-Trimethoxyphenyl)acryloyl]-5,6-dihydropyridin-2(1H)-one; Piplartine;PPLGM; Prestwick_399; MFCD00075706; FERROUSFLUOBORATE; ST079382; Prestwick2_000604; Prestwick3_000604; Piperlongumine; Piplartine; PIPERLONGUMINE [MI]; 5,6-Dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-pyridinone; BSPBio_000508; PIPERLONGUMINE [INCI]; MLS002153903; SCHEMBL173092; SPECTRUM1505135; BPBio1_000560; CHEMBL465843; SCHEMBL2465593; 1-[3-(3,4,5-Trimethoxy-phenyl)-acryloyl]-5,6-dihydro-1H-pyridin-2-one; ACon1_001541; CHEBI:92424; DTXSID801029762; HMS1569J10; HMS2096J10; HMS2234K24; Piperlongumine, >=97% (HPLC); ZINC899053; BCP13030; EX-A2925; HY-N2329; BDBM50462013; NSC794671; s7551; AKOS024284776; CCG-214375; NSC-794671; 2(1H)-Pyridinone, 5,6-dihydro-1-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-, (E)-; NCGC00096028-01; NCGC00096028-02; NCGC00096028-03; NCGC00096028-04; NCGC00096028-14; AC-32683; AS-74140; BP-25401; LS-14579; SMR001233252; CS-0021113; P2361; A14124; EN300-7424497; A920539; SR-01000841248; A1-00162; J-012992; N-(3,4,5-Trimethoxycinnamoyl)-D3-piperidin-2-one; Q7197361; SR-01000841248-2; BRD-K24132293-001-05-3; BRD-K24132293-001-09-5; BRD-K24132293-001-16-0; 5,6-Dihydro-1-(3,4,5-trimethoxycinnamoyl)-2(1H)-pyridinone; 1-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinone; 1-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinone #; 1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one; 5,6-Dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone, 9CI; 5,6-dihydro-1-[1-oxo-3-(3,4,5-triMethoxyphenyl)-allyl]-2(1H)-pyridinone; 5,6-Dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-trans-2-propenyl]-2(1H)-pyridinone; Prop-2-en-1-one, 3-(3,4,5-trimethoxyphenyl)-1-(2,3-dihydropyridin-6(1H)-one-1-yl)-; (2E)-1-(1,2,5,6-Tetrahydro-2-oxopyridine-1-yl)-3-(3,4,5-trimethoxyphenyl)-2-propene-1-one; 2(1H)-PYRIDINONE, 5,6-DIHYDRO-1-(1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2- PROPENYL)-, (E)-
	CAS	20069-09-4
	PubChem CID	637858
	ChEMBL ID	CHEMBL465843

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Cinnamic acids and deriva Subclass: No Rank at Level Subclass Direct Parent: Cinnamic acids and deriva	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:	317.34	ALogp:	2.1
HBD:	0	HBA:	5
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	65.1	Aromatic Rings:	2
Heavy Atoms:	23	QED Weighted:	0.781

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.6	MDCK Permeability:	0.00001440
Pgp-inhibitor:	0.515	Pgp-substrate:	0.225
Human Intestinal Absorption (HIA):	0.051	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.897

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.985	Plasma Protein Binding (PPB):	51.10%
Volume Distribution (VD):	0.421	Fu:	21.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.82	CYP1A2-substrate:	0.964
CYP2C19-inhibitor:	0.185	CYP2C19-substrate:	0.46
CYP2C9-inhibitor:	0.103	CYP2C9-substrate:	0.889
CYP2D6-inhibitor:	0.3	CYP2D6-substrate:	0.337
CYP3A4-inhibitor:	0.116	CYP3A4-substrate:	0.431

ADMET: Excretion

Clearance (CL):

9.343

Half-life (T1/2):

0.816

ADMET: Toxicity

hERG Blockers:	0.049	Human Hepatotoxicity (H-HT):	0.152
Drug-inuced Liver Injury (DILI):	0.126	AMES Toxicity:	0.04
Rat Oral Acute Toxicity:	0.01	Maximum Recommended Daily Dose:	0.046
Skin Sensitization:	0.93	Carcinogencity:	0.687
Eye Corrosion:	0.014	Eye Irritation:	0.181
Respiratory Toxicity:	0.026

*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
ENC005523		0.684			D09DHY		0.346
ENC001396		0.662			D0AO5H		0.341
ENC000340		0.400			D0G8NJ		0.338
ENC001376		0.381			D0E6OC		0.337
ENC005314		0.352			D0A8FB		0.327
ENC001577		0.346			D02LZB		0.324
ENC001410		0.346			D0D4HN		0.319
ENC001416		0.340			D01FFA		0.314
ENC000304		0.338			D06GCK		0.304
ENC001461		0.333			D0Y7TS		0.299

*Note: the compound similarity was calculated by RDKIT.