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	neoechinulin A
	Molecular Formula	C19H21N3O2
	IUPAC Name*	(3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
	SMILES	C[C@H]1C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1
	InChI	InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-/m0/s1
	InChIKey	MYRPIYZIAHOECW-SAIXKJTDSA-N
	Synonyms	neoechinulin A; 51551-29-2; (3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione; neoechinulinA; CHEMBL400768; HY-N3204; BDBM50498194; ZINC14612871; CS-0023576; (3Z,6S)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methylene]-6-methyl-piperazine-2,5-dione
	CAS	NA
	PubChem CID	9996305
	ChEMBL ID	CHEMBL400768

*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:	323.4	ALogp:	3.3
HBD:	3	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	74.0	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.598

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.084	MDCK Permeability:	0.00001990
Pgp-inhibitor:	0.876	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.014	20% Bioavailability (F20%):	0.644
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.033	Plasma Protein Binding (PPB):	98.65%
Volume Distribution (VD):	0.273	Fu:	1.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.296	CYP1A2-substrate:	0.907
CYP2C19-inhibitor:	0.349	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.614	CYP2C9-substrate:	0.882
CYP2D6-inhibitor:	0.666	CYP2D6-substrate:	0.648
CYP3A4-inhibitor:	0.768	CYP3A4-substrate:	0.693

ADMET: Excretion

Clearance (CL):

2.996

Half-life (T1/2):

0.775

ADMET: Toxicity

hERG Blockers:	0.033	Human Hepatotoxicity (H-HT):	0.465
Drug-inuced Liver Injury (DILI):	0.976	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.907	Maximum Recommended Daily Dose:	0.03
Skin Sensitization:	0.103	Carcinogencity:	0.047
Eye Corrosion:	0.003	Eye Irritation:	0.032
Respiratory Toxicity:	0.984

*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
ENC002895		0.800			D01PZD		0.315
ENC004926		0.741			D0W7WC		0.274
ENC004927		0.723			D0U7GK		0.253
ENC002717		0.718			D05MQK		0.250
ENC002459		0.691			D01WLC		0.248
ENC006144		0.667			D03GET		0.244
ENC002630		0.667			D0Y7RW		0.242
ENC002925		0.655			D05EPM		0.241
ENC004932		0.655			D0H5MB		0.239
ENC002460		0.648			D0U7GP		0.237

*Note: the compound similarity was calculated by RDKIT.