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	asperthrin E
	Molecular Formula	C28H31N3O6
	IUPAC Name*	(7',7',10,10-tetramethyl-2,2',14-trioxospiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-1H-pyrano[2,3-g]indole]-12-yl)acetate
	SMILES	CC(=O)OC1C23NC(=O)C4(CCCN4C2=O)CC3C(C)(C)C12C(=O)Nc1c2ccc2c1C=CC(C)(C)O2
	InChI	InChI=1S/C28H31N3O6/c1-14(32)36-20-27(16-7-8-17-15(19(16)29-22(27)34)9-11-24(2,3)37-17)25(4,5)18-13-26-10-6-12-31(26)23(35)28(18,20)30-21(26)33/h7-9,11,18,20H,6,10,12-13H2,1-5H3,(H,29,34)(H,30,33)/t18-,20-,26-,27-,28?/m0/s1
	InChIKey	PMWRUYDROIRHHZ-KEKOVESBSA-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: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: 2,2-dimethyl-1-benzopyran	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:	505.57	ALogp:	2.3
HBD:	2	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	114.0	Aromatic Rings:	8
Heavy Atoms:	37	QED Weighted:	0.567

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.21	MDCK Permeability:	0.00002220
Pgp-inhibitor:	0.996	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.238	20% Bioavailability (F20%):	0.827
30% Bioavailability (F30%):	0.64

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.147	Plasma Protein Binding (PPB):	85.45%
Volume Distribution (VD):	0.928	Fu:	21.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006	CYP1A2-substrate:	0.485
CYP2C19-inhibitor:	0.217	CYP2C19-substrate:	0.936
CYP2C9-inhibitor:	0.564	CYP2C9-substrate:	0.577
CYP2D6-inhibitor:	0.112	CYP2D6-substrate:	0.141
CYP3A4-inhibitor:	0.883	CYP3A4-substrate:	0.934

ADMET: Excretion

Clearance (CL):

2.695

Half-life (T1/2):

0.067

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.442
Drug-inuced Liver Injury (DILI):	0.904	AMES Toxicity:	0.323
Rat Oral Acute Toxicity:	0.899	Maximum Recommended Daily Dose:	0.885
Skin Sensitization:	0.02	Carcinogencity:	0.97
Eye Corrosion:	0.003	Eye Irritation:	0.003
Respiratory Toxicity:	0.206

*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
ENC004071		0.877			D03ZZK		0.233
ENC002052		0.815			D06HBQ		0.228
ENC004072		0.701			D09QVV		0.222
ENC002536		0.687			D0T6WT		0.219
ENC002534		0.687			D0W9MM		0.219
ENC002366		0.687			D01HTL		0.219
ENC002538		0.664			D09WYX		0.218
ENC004945		0.621			D06XHC		0.217
ENC004944		0.621			D0P0HT		0.217
ENC004948		0.577			D0OT9S		0.215

*Note: the compound similarity was calculated by RDKIT.