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	C22H25N3O6
	IUPAC Name*	3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,2'-1H-indole]-2,3',8-trione
	SMILES	COc1ccc2c(c1)NC1(C2=O)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2(O)C1O
	InChI	InChI=1S/C22H25N3O6/c1-11(2)9-16-21(17(26)13-7-6-12(31-3)10-14(13)23-21)19(28)22(30)20(29)24-8-4-5-15(24)18(27)25(16)22/h6-7,9-10,15-16,19,23,28,30H,4-5,8H2,1-3H3/t15?,16-,19-,21+,22+/m0/s1
	InChIKey	XPLQKNTVQRYSHU-ZUKNYGIXSA-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: 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:	427.46	ALogp:	0.3
HBD:	3	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	119.4	Aromatic Rings:	5
Heavy Atoms:	31	QED Weighted:	0.594

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.314	MDCK Permeability:	0.00000510
Pgp-inhibitor:	0.465	Pgp-substrate:	0.838
Human Intestinal Absorption (HIA):	0.794	20% Bioavailability (F20%):	0.891
30% Bioavailability (F30%):	0.864

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.212	Plasma Protein Binding (PPB):	84.68%
Volume Distribution (VD):	1.205	Fu:	15.52%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.127
CYP2C19-inhibitor:	0.133	CYP2C19-substrate:	0.818
CYP2C9-inhibitor:	0.133	CYP2C9-substrate:	0.539
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.133
CYP3A4-inhibitor:	0.197	CYP3A4-substrate:	0.929

ADMET: Excretion

Clearance (CL):

4.289

Half-life (T1/2):

0.138

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.731
Drug-inuced Liver Injury (DILI):	0.975	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.374	Maximum Recommended Daily Dose:	0.444
Skin Sensitization:	0.155	Carcinogencity:	0.054
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.117

*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
ENC005204		0.663			D06YFA		0.275
ENC003264		0.600			D01TSI		0.261
ENC001958		0.600			D02IQY		0.259
ENC003265		0.555			D06HBQ		0.253
ENC002020		0.551			D0SP3D		0.246
ENC002520		0.537			D09NNH		0.246
ENC000837		0.521			D0V3ZA		0.246
ENC002260		0.508			D09OBB		0.243
ENC003281		0.496			D0Q5NX		0.243
ENC002064		0.495			D0J1ML		0.240

*Note: the compound similarity was calculated by RDKIT.