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 B
	Molecular Formula	C24H31N3O2
	IUPAC Name*	(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(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=C(C=CC=C23)CC=C(C)C)C(C)(C)C=C
	InChI	InChI=1S/C24H31N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,15,19,27H,1,12-13H2,2-6H3,(H,25,29)(H,26,28)/t15-,19-/m0/s1
	InChIKey	QNQMVKRHUCFRIY-KXBFYZLASA-N
	Synonyms	tardioxopiperazine B; CHEMBL249257; CHEBI:193006; cyclo-L-2-tert-DMA-7-DMA-Trp-L-Ala; 2-(1,1-Dimethyl-2-propenyl)-7-isopentenylcyclo(L-Trp-L-Ala-)
	CAS	NA
	PubChem CID	10810597
	ChEMBL ID	CHEMBL249257

*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:	-4.848	MDCK Permeability:	0.00001320
Pgp-inhibitor:	0.981	Pgp-substrate:	0.05
Human Intestinal Absorption (HIA):	0.037	20% Bioavailability (F20%):	0.91
30% Bioavailability (F30%):	0.095

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.771	Plasma Protein Binding (PPB):	93.29%
Volume Distribution (VD):	0.962	Fu:	3.47%

ADMET: Metabolism

CYP1A2-inhibitor:	0.301	CYP1A2-substrate:	0.316
CYP2C19-inhibitor:	0.909	CYP2C19-substrate:	0.123
CYP2C9-inhibitor:	0.719	CYP2C9-substrate:	0.557
CYP2D6-inhibitor:	0.749	CYP2D6-substrate:	0.648
CYP3A4-inhibitor:	0.944	CYP3A4-substrate:	0.501

ADMET: Excretion

Clearance (CL):

1.813

Half-life (T1/2):

0.164

ADMET: Toxicity

hERG Blockers:	0.056	Human Hepatotoxicity (H-HT):	0.505
Drug-inuced Liver Injury (DILI):	0.838	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.913	Maximum Recommended Daily Dose:	0.267
Skin Sensitization:	0.113	Carcinogencity:	0.078
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.979

*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
ENC002068		0.756			D0N1WU		0.232
ENC000859		0.693			D0O6KE		0.220
ENC003867		0.673			D0W7WC		0.217
ENC003866		0.673			D01AYJ		0.216
ENC002460		0.663			D0Q0PR		0.215
ENC002631		0.648			D0B4DC		0.205
ENC001987		0.640			D0W6DG		0.202
ENC002896		0.596			D0NG7O		0.198
ENC003796		0.573			D0H5MB		0.197
ENC002630		0.505			D0WN0U		0.197

*Note: the compound similarity was calculated by RDKIT.