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	Javanicin
	Molecular Formula	C15H14O6
	IUPAC Name*	5,8-dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
	SMILES	CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
	InChI	InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3
	InChIKey	UHPMCKVQTMMPCG-UHFFFAOYSA-N
	Synonyms	JAVANICIN; 476-45-9; 5,8-Dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione; YNR51WFW2R; 3-Acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-1,4-naphthoquinone; 5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dione; Javanicin (Fusarium); HSDB 3501; UNII-YNR51WFW2R; BRN 2296055; fusarium; 1,4-Naphthalenedione, 5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)-; 5,8-Dihydroxy-6-methoxy-3-(2-oxopropyl)-1,4-naphthalenedione; JAVANICIN [MI]; JAVANICIN [HSDB]; 1,4-Naphthoquinone, 3-acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-; 4-08-00-03646 (Beilstein Handbook Reference); SCHEMBL3147213; CHEMBL1224810; DTXSID30871664; DTXSID40963882; 5,8-Dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)-1,4-naphthalenedione; Q27294612; 7-acetonyl-5,8-dihydroxy-2-methoxy-6-methyl-naphthalene-1,4-dione; 1,4-NAPHTHALENEDIONE, 7-ACETONYL-5,8-DIHYDROXY-2-METHOXY-6-METHYL-; 1,4-NAPHTHALENEDIONE, 5,8-DIHYDROXY-2-METHOXY-6-METHYL-7-(2-OXOPROPYL)-; 1834-07-7
	CAS	476-45-9
	PubChem CID	10149
	ChEMBL ID	CHEMBL1224810

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Naphthalenes Subclass: Naphthoquinones Direct Parent: Naphthoquinones	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:	290.27	ALogp:	2.0
HBD:	2	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	101.0	Aromatic Rings:	2
Heavy Atoms:	21	QED Weighted:	0.825

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.207	MDCK Permeability:	0.00000428
Pgp-inhibitor:	0.002	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.104	20% Bioavailability (F20%):	0.051
30% Bioavailability (F30%):	0.755

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005	Plasma Protein Binding (PPB):	93.14%
Volume Distribution (VD):	0.686	Fu:	13.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.928	CYP1A2-substrate:	0.854
CYP2C19-inhibitor:	0.022	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.204	CYP2C9-substrate:	0.63
CYP2D6-inhibitor:	0.269	CYP2D6-substrate:	0.179
CYP3A4-inhibitor:	0.063	CYP3A4-substrate:	0.09

ADMET: Excretion

Clearance (CL):

4.241

Half-life (T1/2):

0.933

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.043
Drug-inuced Liver Injury (DILI):	0.793	AMES Toxicity:	0.692
Rat Oral Acute Toxicity:	0.051	Maximum Recommended Daily Dose:	0.477
Skin Sensitization:	0.915	Carcinogencity:	0.437
Eye Corrosion:	0.042	Eye Irritation:	0.888
Respiratory Toxicity:	0.496

*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
ENC006088		1.000			D0WY9N		0.277
ENC005342		0.719			D01XWG		0.274
ENC005529		0.662			D07VLY		0.258
ENC003030		0.535			D0C9XJ		0.258
ENC002282		0.535			D01XDL		0.254
ENC005157		0.534			D04FBR		0.246
ENC000925		0.534			D0N1FS		0.243
ENC005119		0.514			D0O6KE		0.235
ENC000709		0.500			D0T5XN		0.230
ENC002308		0.500			D06GCK		0.228

*Note: the compound similarity was calculated by RDKIT.