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	N-prenyl-cyclo-L-tryptophyl-L-proline
	Molecular Formula	C21H25N3O2
	IUPAC Name*	(3S,8aS)-3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	SMILES	CC(=CCN1C=C(C2=CC=CC=C21)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C
	InChI	InChI=1S/C21H25N3O2/c1-14(2)9-11-23-13-15(16-6-3-4-7-18(16)23)12-17-21(26)24-10-5-8-19(24)20(25)22-17/h3-4,6-7,9,13,17,19H,5,8,10-12H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
	InChIKey	UHDXIZKDEGWFRD-HKUYNNGSSA-N
	Synonyms	N-prenyl-cyclo-L-tryptophyl-L-proline; (3S)-2,3,6,7,8,8aalpha-Hexahydro-3beta-[[1-(3-methyl-2-butenyl)-1H-indole-3-yl]methyl]pyrrolo[1,2-a]pyrazine-1,4-dione
	CAS	NA
	PubChem CID	102011067
	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:	3.1
HBD:	1	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	54.3	Aromatic Rings:	4
Heavy Atoms:	26	QED Weighted:	0.858

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.609	MDCK Permeability:	0.00001720
Pgp-inhibitor:	0.014	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.05

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.55	Plasma Protein Binding (PPB):	89.56%
Volume Distribution (VD):	1.009	Fu:	6.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.15	CYP1A2-substrate:	0.203
CYP2C19-inhibitor:	0.863	CYP2C19-substrate:	0.52
CYP2C9-inhibitor:	0.593	CYP2C9-substrate:	0.853
CYP2D6-inhibitor:	0.046	CYP2D6-substrate:	0.508
CYP3A4-inhibitor:	0.738	CYP3A4-substrate:	0.351

ADMET: Excretion

Clearance (CL):

11.063

Half-life (T1/2):

0.362

ADMET: Toxicity

hERG Blockers:	0.076	Human Hepatotoxicity (H-HT):	0.973
Drug-inuced Liver Injury (DILI):	0.364	AMES Toxicity:	0.111
Rat Oral Acute Toxicity:	0.88	Maximum Recommended Daily Dose:	0.582
Skin Sensitization:	0.227	Carcinogencity:	0.863
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.068

*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
ENC001926		0.644			D0K7WK		0.305
ENC004610		0.607			D0RA9E		0.298
ENC000975		0.607			D04ACW		0.297
ENC003864		0.565			D06BCB		0.296
ENC005484		0.556			D09ZIO		0.294
ENC000825		0.556			D06GKN		0.292
ENC001087		0.556			D02DMQ		0.288
ENC005971		0.556			D08VRO		0.276
ENC003217		0.534			D05EPM		0.275
ENC004933		0.531			D0J5KF		0.273

*Note: the compound similarity was calculated by RDKIT.