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	Isocycloheximide
	Molecular Formula	C15H23NO4
	IUPAC Name*	4-[(2R)-2-[(1R,3R,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione
	SMILES	C[C@H]1C[C@H](C(=O)[C@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C
	InChI	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9+,11+,12+/m0/s1
	InChIKey	YPHMISFOHDHNIV-LUTQBAROSA-N
	Synonyms	Isocycloheximide; MLS001049073; SMR000386911; 4-[(2R)-2-[(1R,3R,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione; 6746-42-5; 4-((R)-2-((1R,3R,5S)-3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)piperidine-2,6-dione; CAS-66-81-9; CHEMBL1358722; DTXSID8058453; BDBM63645; cid_6604199; CHEBI:182607; HMS2271P07; KUC105878N; ZINC4073970; KSC-8-223-6; NCGC00016297-01; 4-[(2R)-2-Hydroxy-2-[(1R,3R,5S)-2-oxo-3,5-dimethylcyclohexyl]ethyl]piperidine-2,6-dione; 4-[(2R)-2-[(1R,3R,5S)-3,5-dimethyl-2-oxidanylidene-cyclohexyl]-2-oxidanyl-ethyl]piperidine-2,6-dione; 4-[(2R)-2-hydroxy-2-[(1R,3R,5S)-2-keto-3,5-dimethyl-cyclohexyl]ethyl]piperidine-2,6-quinone
	CAS	6746-42-5
	PubChem CID	6604199
	ChEMBL ID	CHEMBL1358722

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Piperidines Subclass: Piperidinones Direct Parent: Piperidinediones	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:	281.35	ALogp:	0.5
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:	0.768

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.805	MDCK Permeability:	0.00003510
Pgp-inhibitor:	0.013	Pgp-substrate:	0.128
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.991	Plasma Protein Binding (PPB):	25.16%
Volume Distribution (VD):	0.548	Fu:	67.77%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.237
CYP2C19-inhibitor:	0.066	CYP2C19-substrate:	0.768
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.515
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.114
CYP3A4-inhibitor:	0.04	CYP3A4-substrate:	0.203

ADMET: Excretion

Clearance (CL):

10.625

Half-life (T1/2):

0.896

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.726
Drug-inuced Liver Injury (DILI):	0.663	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.979	Maximum Recommended Daily Dose:	0.138
Skin Sensitization:	0.238	Carcinogencity:	0.297
Eye Corrosion:	0.003	Eye Irritation:	0.071
Respiratory Toxicity:	0.041

*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
ENC000131		1.000			D07XVN		0.247
ENC000869		1.000			D0WB9V		0.219
ENC005740		0.536			D03QWT		0.212
ENC005741		0.536			D0I5DS		0.210
ENC001024		0.333			D0R2KF		0.207
ENC005972		0.244			D0O5FY		0.206
ENC005846		0.244			D00ETS		0.205
ENC003132		0.242			D06WTZ		0.196
ENC002048		0.240			D0S8LV		0.196
ENC004874		0.237			D03WAJ		0.195

*Note: the compound similarity was calculated by RDKIT.