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	Aflaquinolone A
	Molecular Formula	C26H29NO5
	IUPAC Name*	(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
	SMILES	C[C@H]1C[C@](CCC1=O)(C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@H]([C@@]3(C4=CC=CC=C4)O)OC)O
	InChI	InChI=1S/C26H29NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,23,29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,23+,25+,26-/m0/s1
	InChIKey	QWVOGENNJWSIPL-KRLQRQCXSA-N
	Synonyms	Aflaquinolone A; CHEMBL2024580; 3beta-Methoxy-4beta,5-dihydroxy-4-phenyl-6-[2-(1,3alpha-dimethyl-4-oxocyclohexane-1beta-yl)vinyl]-3,4-dihydroquinoline-2(1H)-one
	CAS	NA
	PubChem CID	57380849
	ChEMBL ID	CHEMBL2024580

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Quinolines and derivative Subclass: Phenylquinolines Direct Parent: Phenylquinolines	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:	435.5	ALogp:	3.0
HBD:	3	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	95.9	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.651

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.667	MDCK Permeability:	0.00002690
Pgp-inhibitor:	0.009	Pgp-substrate:	0.201
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.592	Plasma Protein Binding (PPB):	95.93%
Volume Distribution (VD):	0.731	Fu:	2.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.889
CYP2C19-inhibitor:	0.032	CYP2C19-substrate:	0.88
CYP2C9-inhibitor:	0.124	CYP2C9-substrate:	0.308
CYP2D6-inhibitor:	0.08	CYP2D6-substrate:	0.106
CYP3A4-inhibitor:	0.434	CYP3A4-substrate:	0.891

ADMET: Excretion

Clearance (CL):

0.904

Half-life (T1/2):

0.422

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.544
Drug-inuced Liver Injury (DILI):	0.366	AMES Toxicity:	0.357
Rat Oral Acute Toxicity:	0.788	Maximum Recommended Daily Dose:	0.943
Skin Sensitization:	0.605	Carcinogencity:	0.655
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.316

*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
ENC002966		0.679			D0Z9NZ		0.301
ENC002967		0.667			D09LDR		0.292
ENC002968		0.563			D0P3JU		0.291
ENC002862		0.526			D0E0OG		0.276
ENC002969		0.495			D08EOD		0.275
ENC004649		0.446			D0E4DW		0.274
ENC002377		0.431			D0D7KC		0.266
ENC002863		0.362			D08UMH		0.266
ENC004520		0.342			D0T5WK		0.263
ENC004521		0.342			D0J5YC		0.262

*Note: the compound similarity was calculated by RDKIT.