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	Actiphenol
	Molecular Formula	C15H17NO4
	IUPAC Name*	4-[2-(2-hydroxy-3,5-dimethylphenyl)-2-oxoethyl]piperidine-2,6-dione
	SMILES	CC1=CC(=C(C(=C1)C(=O)CC2CC(=O)NC(=O)C2)O)C
	InChI	InChI=1S/C15H17NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h3-4,10,20H,5-7H2,1-2H3,(H,16,18,19)
	InChIKey	YTLMIHBTPWTPEV-UHFFFAOYSA-N
	Synonyms	ACTIPHENOL; Actinophenol; 526-02-3; Actiphenol [MI]; 3-(2-Hydroxy-3,5-dimethylphenacyl)glutarimide; NSC-58413; b-(3,5-dimethyl-2-hydroxybenzoylmethyl)glutarimide; MLS003559961; 1M5597X03D; SMR002227467; 4-[2-(2-hydroxy-3,5-dimethylphenyl)-2-oxoethyl]piperidine-2,6-dione; 2,6-Piperidinedione, 4-(2-(2-hydroxy-3,5-dimethylphenyl)-2-oxoethyl)-; 2,6-Piperidinedione, 4-[2-(2-hydroxy-3,5-dimethylphenyl)-2-oxoethyl]-; UNII-1M5597X03D; NSC58413; cid_245940; MEGxm0_000240; SCHEMBL3359715; CHEMBL3186963; ACon0_000590; ACon1_001537; Glutarimide,5-dimethylphenacyl)-; DTXSID50877820; CHEBI:181736; BDBM100273; ZINC1689064; Actiphenol, >=90% (LC/MS-ELSD); NCGC00180403-01; Glutarimide, 3-(2-hydroxy-3,5-dimethylphenacyl)-; BRD-K90243608-001-01-6; Q27252599; 2, 4-[2-(2-hydroxy-3,5-dimethylphenyl)-2-oxoethyl]-; 4-[2-(2-hydroxy-3,5-dimethyl-phenyl)-2-keto-ethyl]piperidine-2,6-quinone; 4-[2-(2-hydroxy-3,5-dimethyl-phenyl)-2-oxo-ethyl]piperidine-2,6-dione; 4-[2-(2-Hydroxy-3,5-dimethylphenyl)-2-oxoethyl]-2,6-piperidinedione #; 4-(2-(2-Hydroxy-3-(hydroxymethyl)-5-methylphenyl)-2-oxoethyl)-2,6-piperidinedione; 4-[2-(3,5-dimethyl-2-oxidanyl-phenyl)-2-oxidanylidene-ethyl]piperidine-2,6-dione
	CAS	526-02-3
	PubChem CID	245940
	ChEMBL ID	CHEMBL3186963

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Alkyl-phenylketones	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:	275.3	ALogp:	1.5
HBD:	2	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.5	Aromatic Rings:	2
Heavy Atoms:	20	QED Weighted:	0.654

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.674	MDCK Permeability:	0.00002740
Pgp-inhibitor:	0.03	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.45	Plasma Protein Binding (PPB):	74.87%
Volume Distribution (VD):	0.348	Fu:	37.77%

ADMET: Metabolism

CYP1A2-inhibitor:	0.152	CYP1A2-substrate:	0.315
CYP2C19-inhibitor:	0.282	CYP2C19-substrate:	0.218
CYP2C9-inhibitor:	0.196	CYP2C9-substrate:	0.588
CYP2D6-inhibitor:	0.046	CYP2D6-substrate:	0.184
CYP3A4-inhibitor:	0.116	CYP3A4-substrate:	0.283

ADMET: Excretion

Clearance (CL):

8.75

Half-life (T1/2):

0.822

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.44
Drug-inuced Liver Injury (DILI):	0.056	AMES Toxicity:	0.045
Rat Oral Acute Toxicity:	0.115	Maximum Recommended Daily Dose:	0.113
Skin Sensitization:	0.212	Carcinogencity:	0.052
Eye Corrosion:	0.003	Eye Irritation:	0.047
Respiratory Toxicity:	0.03

*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
ENC005739		0.618			D0S5CH		0.253
ENC005740		0.342			D0YH0N		0.250
ENC005741		0.342			D0H2ZW		0.250
ENC000131		0.333			D09EBS		0.235
ENC001890		0.333			D02KOF		0.232
ENC000869		0.333			D0Q2PE		0.229
ENC004789		0.324			D0Y7PG		0.227
ENC005530		0.308			D0O6KE		0.225
ENC005639		0.300			D0JL2K		0.225
ENC001498		0.299			D04NXQ		0.224

*Note: the compound similarity was calculated by RDKIT.