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	Atromentin
	Molecular Formula	C18H12O6
	IUPAC Name*	2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
	SMILES	C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O
	InChI	InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H
	InChIKey	FKQQKMGWCJGUCS-UHFFFAOYSA-N
	Synonyms	Atromentin; 519-67-5; 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione; 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone; CHEMBL4593579; NSC-187730; p-Benzoquinone, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-; 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-; 59557692U6; NSC 187730; SCHEMBL9176577; DTXSID60199863; CHEBI:149660; BDBM50536674; NSC187730; UNII-59557692U6; Q4817643; p-Benzoquinone,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-; 2,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-; 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-p-benzoquinone; 2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)benzo-1,4-quinone #; 3',4,4'',6'-tetrahydroxy[1,1':4',1''-terphenyl]-2',5'-dione; 2,5-DIHYDROXY-3,6-BIS(4-HYDROXYPHENYL)-2,5-CYCLOHEXADIENE-1,4-DIONE; 1(4),2(3),2(6),3(4)-tetrahydroxy[1(1),2(1):2(4),3(1)-terphenyl]-2(2),2(5)-dione
	CAS	519-67-5
	PubChem CID	99148
	ChEMBL ID	CHEMBL4593579

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: P-benzoquinones	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:	324.3	ALogp:	2.3
HBD:	4	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	115.0	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.63

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.786	MDCK Permeability:	0.00000629
Pgp-inhibitor:	0.008	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.034	Plasma Protein Binding (PPB):	97.36%
Volume Distribution (VD):	0.317	Fu:	1.11%

ADMET: Metabolism

CYP1A2-inhibitor:	0.674	CYP1A2-substrate:	0.091
CYP2C19-inhibitor:	0.183	CYP2C19-substrate:	0.051
CYP2C9-inhibitor:	0.62	CYP2C9-substrate:	0.918
CYP2D6-inhibitor:	0.566	CYP2D6-substrate:	0.159
CYP3A4-inhibitor:	0.384	CYP3A4-substrate:	0.088

ADMET: Excretion

Clearance (CL):

0.791

Half-life (T1/2):

0.417

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.919
Drug-inuced Liver Injury (DILI):	0.992	AMES Toxicity:	0.236
Rat Oral Acute Toxicity:	0.393	Maximum Recommended Daily Dose:	0.029
Skin Sensitization:	0.462	Carcinogencity:	0.041
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.395

*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
ENC002800		0.561			D00LFB		0.359
ENC002755		0.547			D09ZQN		0.356
ENC005038		0.547			D0Y2NE		0.356
ENC000826		0.495			D03UOT		0.333
ENC003373		0.477			D0AL8M		0.327
ENC002571		0.468			D04AIT		0.319
ENC005869		0.448			D06TJJ		0.314
ENC002756		0.436			D0K8KX		0.313
ENC005410		0.430			D01XBA		0.310
ENC001576		0.429			D05VLS		0.293

*Note: the compound similarity was calculated by RDKIT.