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	brevianamide V
	Molecular Formula	C21H23N3O2
	IUPAC Name*	(3Z,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
	SMILES	CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)N4CCC[C@H]4C(=O)N3
	InChI	InChI=1S/C21H23N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,12,17,22H,1,7,10-11H2,2-3H3,(H,23,25)/b16-12-/t17-/m0/s1
	InChIKey	OLIPWSSLWWMAAT-WBILKINKSA-N
	Synonyms	brevianamide V; (3Z,8aS)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methylene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
	CAS	NA
	PubChem CID	71480344
	ChEMBL ID	NA

*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:	349.4	ALogp:	3.6
HBD:	2	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	65.2	Aromatic Rings:	4
Heavy Atoms:	26	QED Weighted:	0.652

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.923	MDCK Permeability:	0.00002460
Pgp-inhibitor:	0.996	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.057
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.034	Plasma Protein Binding (PPB):	97.01%
Volume Distribution (VD):	0.65	Fu:	1.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.582	CYP1A2-substrate:	0.822
CYP2C19-inhibitor:	0.762	CYP2C19-substrate:	0.113
CYP2C9-inhibitor:	0.825	CYP2C9-substrate:	0.924
CYP2D6-inhibitor:	0.822	CYP2D6-substrate:	0.861
CYP3A4-inhibitor:	0.863	CYP3A4-substrate:	0.514

ADMET: Excretion

Clearance (CL):

3.153

Half-life (T1/2):

0.588

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.404
Drug-inuced Liver Injury (DILI):	0.774	AMES Toxicity:	0.085
Rat Oral Acute Toxicity:	0.424	Maximum Recommended Daily Dose:	0.632
Skin Sensitization:	0.082	Carcinogencity:	0.611
Eye Corrosion:	0.003	Eye Irritation:	0.039
Respiratory Toxicity:	0.884

*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
ENC004932		1.000			D0U7GK		0.326
ENC004928		0.762			D0Q5NX		0.313
ENC002714		0.682			D05MQK		0.287
ENC004441		0.667			D0A3ZU		0.280
ENC004440		0.667			D08VRO		0.279
ENC002715		0.659			D01PZD		0.278
ENC001957		0.655			D0U7GP		0.276
ENC005569		0.655			D01JGV		0.276
ENC000981		0.640			D06GKN		0.271
ENC004933		0.640			D0H4JM		0.265

*Note: the compound similarity was calculated by RDKIT.