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	tardioxopiperazine A
	Molecular Formula	C24H31N3O2
	IUPAC Name*	(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
	SMILES	C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C2C=C(C=C3)CC=C(C)C)C(C)(C)C=C
	InChI	InChI=1S/C24H31N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-12,15,20,26H,1,9,13H2,2-6H3,(H,25,29)(H,27,28)/t15-,20-/m0/s1
	InChIKey	WXGWEFVOPYZZTA-YWZLYKJASA-N
	Synonyms	tardioxopiperazine A; CHEMBL400852; CHEBI:193007; cyclo-L-2-tert-DMA-5-DMA-Trp-L-Ala; (3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
	CAS	NA
	PubChem CID	10810596
	ChEMBL ID	CHEMBL400852

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Alpha amino acids and der	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:	393.5	ALogp:	5.1
HBD:	3	HBA:	2
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	74.0	Aromatic Rings:	3
Heavy Atoms:	29	QED Weighted:	0.637

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.83	MDCK Permeability:	0.00001300
Pgp-inhibitor:	0.99	Pgp-substrate:	0.038
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.91
30% Bioavailability (F30%):	0.153

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.622	Plasma Protein Binding (PPB):	94.11%
Volume Distribution (VD):	0.991	Fu:	3.37%

ADMET: Metabolism

CYP1A2-inhibitor:	0.433	CYP1A2-substrate:	0.329
CYP2C19-inhibitor:	0.851	CYP2C19-substrate:	0.165
CYP2C9-inhibitor:	0.616	CYP2C9-substrate:	0.739
CYP2D6-inhibitor:	0.682	CYP2D6-substrate:	0.723
CYP3A4-inhibitor:	0.931	CYP3A4-substrate:	0.344

ADMET: Excretion

Clearance (CL):

1.745

Half-life (T1/2):

0.161

ADMET: Toxicity

hERG Blockers:	0.176	Human Hepatotoxicity (H-HT):	0.57
Drug-inuced Liver Injury (DILI):	0.292	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.886	Maximum Recommended Daily Dose:	0.608
Skin Sensitization:	0.091	Carcinogencity:	0.089
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.97

*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
ENC002069		0.756			D0NG7O		0.252
ENC000859		0.676			D0O6KE		0.220
ENC002631		0.667			D0Z6UC		0.218
ENC002630		0.663			D0W7WC		0.217
ENC003867		0.657			D0JO3U		0.217
ENC003866		0.657			D0W6DG		0.212
ENC006144		0.612			D0Q0PR		0.207
ENC002896		0.582			D0H5MB		0.206
ENC003796		0.518			D0R0MW		0.205
ENC001987		0.505			D06XZW		0.204

*Note: the compound similarity was calculated by RDKIT.