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	spiro[5H,10H-dipyrrolo[1,2-a:1′,2′-d]pyrazine-2(3H),2′-[2H]-indole]-3′,5,10(1′H)trione
	Molecular Formula	C24H28N2O6
	IUPAC Name*	5',5'a-dihydroxy-6-methoxy-8'-(3-methylbut-2-enyl)spiro[1H-indole-2,7'-2,3,8,8a,9a-hexahydro-1H-cyclopenta[f]indolizine]-3,4',9'-trione
	SMILES	COc1ccc2c(c1)NC1(C2=O)C(CC=C(C)C)C2C(=O)C3CCCN3C(=O)C2(O)C1O
	InChI	InChI=1S/C24H28N2O6/c1-12(2)6-9-15-18-19(27)17-5-4-10-26(17)22(30)24(18,31)21(29)23(15)20(28)14-8-7-13(32-3)11-16(14)25-23/h6-8,11,15,17-18,21,25,29,31H,4-5,9-10H2,1-3H3/t15-,17+,18?,21+,23-,24-/m1/s1
	InChIKey	CSODVVRAMVNUGS-AEENMYMZSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Delta 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:	440.5	ALogp:	1.3
HBD:	3	HBA:	7
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	116.2	Aromatic Rings:	5
Heavy Atoms:	32	QED Weighted:	0.614

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.109	MDCK Permeability:	0.00001910
Pgp-inhibitor:	0.003	Pgp-substrate:	0.517
Human Intestinal Absorption (HIA):	0.176	20% Bioavailability (F20%):	0.024
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.61	Plasma Protein Binding (PPB):	91.51%
Volume Distribution (VD):	1.575	Fu:	7.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.517
CYP2C19-inhibitor:	0.131	CYP2C19-substrate:	0.713
CYP2C9-inhibitor:	0.076	CYP2C9-substrate:	0.75
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.248
CYP3A4-inhibitor:	0.252	CYP3A4-substrate:	0.39

ADMET: Excretion

Clearance (CL):

4.838

Half-life (T1/2):

0.046

ADMET: Toxicity

hERG Blockers:	0.033	Human Hepatotoxicity (H-HT):	0.932
Drug-inuced Liver Injury (DILI):	0.938	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.833	Maximum Recommended Daily Dose:	0.884
Skin Sensitization:	0.149	Carcinogencity:	0.054
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.283

*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
ENC005479		0.663			D06YFA		0.262
ENC001958		0.462			D06HBQ		0.257
ENC003264		0.462			D01TSI		0.249
ENC002020		0.444			D0W6DG		0.248
ENC003281		0.438			D02IQY		0.247
ENC000837		0.438			D01XWG		0.240
ENC002520		0.432			D09OBB		0.237
ENC003265		0.426			D0Q5NX		0.237
ENC001941		0.415			D05GKD		0.237
ENC002260		0.407			D0SP3D		0.235

*Note: the compound similarity was calculated by RDKIT.