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	Leptosidin
	Molecular Formula	C16H12O6
	IUPAC Name*	(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-1-benzofuran-3-one
	SMILES	COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O
	InChI	InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7-
	InChIKey	PFRGTMTYWMVLMU-QPEQYQDCSA-N
	Synonyms	Leptosidin; 486-24-8; VE67J9PR82; 3(2H)-Benzofuranone, 2-(3,4-dihydroxybenzylidene)-6-hydroxy-7-methoxy-; C08651; (Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-hydroxy-7-methoxy-3(2H)-benzofuranone; 3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-hydroxy-7-methoxy-, (Z)-; AC1NQYAI; SureCN6804084; UNII-VE67J9PR82; CHEBI:6412; SCHEMBL6804084; CHEMBL3799890; DTXSID501028834; ZINC4642934; Q6528333; (2Z)-2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-HYDROXY-7-METHOXY-3(2H)-BENZOFURANONE; (2Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-7-methoxy-benzofuran-3-one; (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-1-benzofuran-3(2H)-one; 2-(3,4-Dihydroxybenzylidene)-6-hydroxy-7-methoxy-2,3-dihydrobenzofuran-3-one
	CAS	486-24-8
	PubChem CID	5281257
	ChEMBL ID	CHEMBL3799890

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Aurone flavonoids Subclass: No Rank at Level Subclass Direct Parent: Aurone flavonoids	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:	300.26	ALogp:	2.5
HBD:	3	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.2	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.582

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.027	MDCK Permeability:	0.00001850
Pgp-inhibitor:	0.138	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.022	20% Bioavailability (F20%):	0.489
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.055	Plasma Protein Binding (PPB):	99.45%
Volume Distribution (VD):	0.45	Fu:	2.08%

ADMET: Metabolism

CYP1A2-inhibitor:	0.947	CYP1A2-substrate:	0.306
CYP2C19-inhibitor:	0.171	CYP2C19-substrate:	0.057
CYP2C9-inhibitor:	0.606	CYP2C9-substrate:	0.437
CYP2D6-inhibitor:	0.216	CYP2D6-substrate:	0.241
CYP3A4-inhibitor:	0.495	CYP3A4-substrate:	0.198

ADMET: Excretion

Clearance (CL):

8.579

Half-life (T1/2):

0.893

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.179
Drug-inuced Liver Injury (DILI):	0.546	AMES Toxicity:	0.61
Rat Oral Acute Toxicity:	0.961	Maximum Recommended Daily Dose:	0.916
Skin Sensitization:	0.927	Carcinogencity:	0.747
Eye Corrosion:	0.004	Eye Irritation:	0.937
Respiratory Toxicity:	0.279

*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
ENC003373		0.506			D04AIT		0.368
ENC005410		0.488			D0K8KX		0.360
ENC003492		0.444			D07MGA		0.341
ENC002823		0.424			D0V9EN		0.333
ENC001998		0.419			D0U3YB		0.330
ENC002756		0.413			D06GCK		0.313
ENC002125		0.413			D0E9CD		0.300
ENC005040		0.406			D08SKH		0.289
ENC001573		0.402			D0AZ8C		0.282
ENC005411		0.400			D0J7RK		0.281

*Note: the compound similarity was calculated by RDKIT.