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	Aspergillazine A
	Molecular Formula	C20H20N2O8S
	IUPAC Name*	(1S,4S,5R,8R,9R)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-5,9-dihydroxy-3-oxa-11-thia-2-azatricyclo[6.2.1.04,9]undec-6-ene-1-carboxamide
	SMILES	COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)[C@]34C[C@@]5([C@H](S3)C=C[C@H]([C@@H]5ON4)O)O)OC
	InChI	InChI=1S/C20H20N2O8S/c1-27-12-5-3-9-7-10(17(24)29-14(9)15(12)28-2)21-18(25)20-8-19(26)13(31-20)6-4-11(23)16(19)30-22-20/h3-7,11,13,16,22-23,26H,8H2,1-2H3,(H,21,25)/t11-,13-,16+,19+,20+/m1/s1
	InChIKey	BORNJBKYDWJXSF-JKRAONCPSA-N
	Synonyms	Aspergillazine A; CHEMBL4077444; SCHEMBL20203937; (1S,4S,5R,8R,9R)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-5,9-dihydroxy-3-oxa-11-thia-2-azatricyclo[6.2.1.04,9]undec-6-ene-1-carboxamide
	CAS	NA
	PubChem CID	15975698
	ChEMBL ID	CHEMBL4077444

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Coumarins and derivatives Subclass: No Rank at Level Subclass Direct Parent: Coumarins and derivatives	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:	448.4	ALogp:	0.3
HBD:	4	HBA:	10
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	161.0	Aromatic Rings:	5
Heavy Atoms:	31	QED Weighted:	0.394

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.85	MDCK Permeability:	0.00000618
Pgp-inhibitor:	0.028	Pgp-substrate:	0.935
Human Intestinal Absorption (HIA):	0.761	20% Bioavailability (F20%):	0.882
30% Bioavailability (F30%):	0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.257	Plasma Protein Binding (PPB):	74.46%
Volume Distribution (VD):	1.433	Fu:	18.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.319	CYP1A2-substrate:	0.979
CYP2C19-inhibitor:	0.053	CYP2C19-substrate:	0.342
CYP2C9-inhibitor:	0.055	CYP2C9-substrate:	0.603
CYP2D6-inhibitor:	0.019	CYP2D6-substrate:	0.305
CYP3A4-inhibitor:	0.565	CYP3A4-substrate:	0.648

ADMET: Excretion

Clearance (CL):

3.407

Half-life (T1/2):

0.545

ADMET: Toxicity

hERG Blockers:	0.041	Human Hepatotoxicity (H-HT):	0.833
Drug-inuced Liver Injury (DILI):	0.982	AMES Toxicity:	0.613
Rat Oral Acute Toxicity:	0.365	Maximum Recommended Daily Dose:	0.862
Skin Sensitization:	0.278	Carcinogencity:	0.395
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.904

*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
ENC002091		0.617			D08SKH		0.291
ENC004309		0.559			D03DIG		0.271
ENC002524		0.522			D06GCK		0.268
ENC004276		0.466			D0E6OC		0.262
ENC004279		0.421			D0W8WB		0.260
ENC004278		0.421			D06TQZ		0.256
ENC004277		0.406			D0L1JW		0.256
ENC003659		0.391			D09DHY		0.256
ENC003545		0.382			D0Q0PR		0.248
ENC003544		0.382			D0G4KG		0.239

*Note: the compound similarity was calculated by RDKIT.