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	3-Hydroxyfumiquinazoline A
	Molecular Formula	C24H23N5O5
	IUPAC Name*	(1R,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-hydroxy-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
	SMILES	C[C@H]1C(=O)N2[C@H](N1)[C@@](C3=CC=CC=C32)(C[C@@H]4C(=O)N[C@](C5=NC6=CC=CC=C6C(=O)N45)(C)O)O
	InChI	InChI=1S/C24H23N5O5/c1-12-19(31)28-16-10-6-4-8-14(16)24(34,22(28)25-12)11-17-18(30)27-23(2,33)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25,33-34H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1
	InChIKey	QGTGJHYSECYMPA-QPPKQEJQSA-N
	Synonyms	CHEMBL2229121; 3-HYDROXYFUMIQUINAZOLINE A
	CAS	NA
	PubChem CID	21593916
	ChEMBL ID	CHEMBL2229121

*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:	461.5	ALogp:	-0.2
HBD:	4	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	135.0	Aromatic Rings:	6
Heavy Atoms:	34	QED Weighted:	0.438

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.602	MDCK Permeability:	0.00001530
Pgp-inhibitor:	0.171	Pgp-substrate:	0.116
Human Intestinal Absorption (HIA):	0.027	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.16	Plasma Protein Binding (PPB):	64.33%
Volume Distribution (VD):	1.159	Fu:	39.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.025	CYP1A2-substrate:	0.379
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.402
CYP2C9-inhibitor:	0.067	CYP2C9-substrate:	0.285
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.128
CYP3A4-inhibitor:	0.095	CYP3A4-substrate:	0.929

ADMET: Excretion

Clearance (CL):

2.168

Half-life (T1/2):

0.355

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.916
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.11	Maximum Recommended Daily Dose:	0.932
Skin Sensitization:	0.192	Carcinogencity:	0.063
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.642

*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
ENC002127		0.774			D0V9WF		0.310
ENC001948		0.593			D02TJS		0.287
ENC003764		0.589			D0G9YH		0.287
ENC004162		0.583			D04VKS		0.281
ENC000977		0.534			D0J5YC		0.279
ENC003203		0.521			D01TSI		0.275
ENC003601		0.485			D0E4DW		0.271
ENC004645		0.479			D0QV5T		0.270
ENC003666		0.466			D0E3OF		0.270
ENC002357		0.463			D0B1FE		0.268

*Note: the compound similarity was calculated by RDKIT.