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	Deoxybrevianamide E
	Molecular Formula	C21H25N3O2
	IUPAC Name*	(3S,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	SMILES	CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
	InChI	InChI=1S/C21H25N3O2/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/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/t16-,17-/m0/s1
	InChIKey	KUGNSEAHJVSMAJ-IRXDYDNUSA-N
	Synonyms	Deoxybrevianamide E; 34610-68-9; Desoxybrevianamide E; GJ20E60VAQ; (3S,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Pyrrolo(1,2-a)pyrazine-1,4-dione, 3-((2-(1,1-dimethyl-2-propen-1-yl)-1H-indol-3-yl)methyl)hexahydro-, (3S,8aS)-; cyclo-2-(1,1-dimethylallyl)-L-tryptophyl-L-proline; cyclo-L-prolyl-2-(1,1-dimethylallyl)-L-tryptophan; L-Prolyl-2-(1,1-dimethylallyl)-L-tryptophan anhydride; (3S,8aS)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; UNII-GJ20E60VAQ; CHEBI:72948; DTXSID60956110; ZINC5355881; NSC789233; NSC-789233; HY-125538; CS-0092159; C20636; Q27140204; (3S,8aS)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 1-Hydroxy-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one
	CAS	34610-68-9
	PubChem CID	182203
	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:	351.4	ALogp:	3.5
HBD:	2	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	65.2	Aromatic Rings:	4
Heavy Atoms:	26	QED Weighted:	0.829

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.792	MDCK Permeability:	0.00002010
Pgp-inhibitor:	0.912	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.777	Plasma Protein Binding (PPB):	83.29%
Volume Distribution (VD):	0.809	Fu:	10.55%

ADMET: Metabolism

CYP1A2-inhibitor:	0.094	CYP1A2-substrate:	0.555
CYP2C19-inhibitor:	0.765	CYP2C19-substrate:	0.426
CYP2C9-inhibitor:	0.465	CYP2C9-substrate:	0.882
CYP2D6-inhibitor:	0.111	CYP2D6-substrate:	0.754
CYP3A4-inhibitor:	0.928	CYP3A4-substrate:	0.651

ADMET: Excretion

Clearance (CL):

1.826

Half-life (T1/2):

0.35

ADMET: Toxicity

hERG Blockers:	0.041	Human Hepatotoxicity (H-HT):	0.625
Drug-inuced Liver Injury (DILI):	0.243	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.926	Maximum Recommended Daily Dose:	0.694
Skin Sensitization:	0.345	Carcinogencity:	0.141
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.953

*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
ENC004933		1.000			D05MQK		0.298
ENC004929		0.721			D08VRO		0.289
ENC004930		0.697			D09ZIO		0.289
ENC001926		0.690			D0U7GP		0.287
ENC002631		0.655			D01JGV		0.287
ENC002925		0.640			D0U7GK		0.286
ENC004932		0.640			D0H4JM		0.276
ENC000975		0.614			D0Q5NX		0.273
ENC003217		0.595			D02DMQ		0.269
ENC005484		0.543			D04ACW		0.265

*Note: the compound similarity was calculated by RDKIT.