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	Fumiquinazoline A
	Molecular Formula	C24H23N5O4
	IUPAC Name*	(1S,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
	SMILES	C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C)O
	InChI	InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1
	InChIKey	DQQCCKFZJNINST-VCPZKGNQSA-N
	Synonyms	FUMIQUINAZOLINE A; CHEBI:64546; 140715-85-1; (1S,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione; (1S,4R)-4-{[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione; CHEMBL2229120; SCHEMBL12931221; DTXSID801017927; ZINC15219741; NCGC00380614-01; C22147; Q27133341; FQA; NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-
	CAS	140715-85-1
	PubChem CID	11247802
	ChEMBL ID	CHEMBL2229120

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Diazanaphthalenes Subclass: Benzodiazines Direct Parent: Quinazolines	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:	445.5	ALogp:	0.6
HBD:	3	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	114.0	Aromatic Rings:	6
Heavy Atoms:	33	QED Weighted:	0.551

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.602	MDCK Permeability:	0.00001470
Pgp-inhibitor:	0.185	Pgp-substrate:	0.567
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.279	Plasma Protein Binding (PPB):	63.26%
Volume Distribution (VD):	1.892	Fu:	28.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.03	CYP1A2-substrate:	0.106
CYP2C19-inhibitor:	0.038	CYP2C19-substrate:	0.345
CYP2C9-inhibitor:	0.059	CYP2C9-substrate:	0.117
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.168
CYP3A4-inhibitor:	0.192	CYP3A4-substrate:	0.916

ADMET: Excretion

Clearance (CL):

2.086

Half-life (T1/2):

0.138

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.992
Drug-inuced Liver Injury (DILI):	0.983	AMES Toxicity:	0.038
Rat Oral Acute Toxicity:	0.076	Maximum Recommended Daily Dose:	0.955
Skin Sensitization:	0.52	Carcinogencity:	0.57
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.937

*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
ENC002409		0.774			D0G9YH		0.291
ENC003666		0.582			D0V9WF		0.288
ENC004162		0.579			D02TJS		0.281
ENC001979		0.569			D04VKS		0.275
ENC005478		0.569			D0QV5T		0.275
ENC000977		0.543			D0E3OF		0.274
ENC001948		0.537			D0B1FE		0.273
ENC003203		0.530			D07VHR		0.272
ENC003272		0.500			D01TSI		0.271
ENC004267		0.478			D08FTG		0.268

*Note: the compound similarity was calculated by RDKIT.