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	Quinolactacin A1
	Molecular Formula	C16H18N2O2
	IUPAC Name*	(3R)-3-[(2S)-butan-2-yl]-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione
	SMILES	CC[C@H](C)[C@@H]1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1
	InChI	InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20)/t9-,13+/m0/s1
	InChIKey	FLHQAMWKNPOTDV-TVQRCGJNSA-N
	Synonyms	Quinolactacin A1; (+)-Quinolactacin A1; 815576-68-2; (3R)-2,3-dihydro-4-methyl-3-[(1S)-1-methylpropyl]-1H-pyrrolo[3,4-b]quinoline-1,9(4H)-dione; HY-N7480A; ZINC14684867; CS-0136107; (3R)-3-[(2S)-butan-2-yl]-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione
	CAS	NA
	PubChem CID	26202199
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Quinolines and derivative Subclass: Pyrroloquinolines Direct Parent: Pyrroloquinolines	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:	270.33	ALogp:	2.5
HBD:	1	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	49.4	Aromatic Rings:	3
Heavy Atoms:	20	QED Weighted:	0.911

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.741	MDCK Permeability:	0.00001850
Pgp-inhibitor:	0.049	Pgp-substrate:	0.879
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.112

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.946	Plasma Protein Binding (PPB):	80.68%
Volume Distribution (VD):	1.469	Fu:	10.49%

ADMET: Metabolism

CYP1A2-inhibitor:	0.918	CYP1A2-substrate:	0.824
CYP2C19-inhibitor:	0.411	CYP2C19-substrate:	0.809
CYP2C9-inhibitor:	0.497	CYP2C9-substrate:	0.534
CYP2D6-inhibitor:	0.173	CYP2D6-substrate:	0.276
CYP3A4-inhibitor:	0.531	CYP3A4-substrate:	0.212

ADMET: Excretion

Clearance (CL):

2.275

Half-life (T1/2):

0.115

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.217
Drug-inuced Liver Injury (DILI):	0.251	AMES Toxicity:	0.872
Rat Oral Acute Toxicity:	0.158	Maximum Recommended Daily Dose:	0.8
Skin Sensitization:	0.087	Carcinogencity:	0.889
Eye Corrosion:	0.004	Eye Irritation:	0.196
Respiratory Toxicity:	0.352

*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
ENC002158		0.522			D06GKN		0.356
ENC004684		0.430			D0K7WK		0.356
ENC004688		0.425			D05EPM		0.329
ENC004691		0.425			D07RGW		0.320
ENC004686		0.423			D08UMH		0.316
ENC004693		0.423			D0J6WW		0.295
ENC004267		0.389			D06IXT		0.295
ENC002809		0.379			D06BYV		0.288
ENC005470		0.368			D03GET		0.282
ENC005998		0.360			D08EOD		0.280

*Note: the compound similarity was calculated by RDKIT.