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	Aspulvinone E
	Molecular Formula	C17H12O5
	IUPAC Name*	(5Z)-4-hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2-one
	SMILES	C1=CC(=CC=C1/C=C\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)O)O
	InChI	InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-
	InChIKey	BNNVVTQUWNGKPH-ZROIWOOFSA-N
	Synonyms	Aspulvinone E; 49637-60-7; Aspergillide B1; CHEBI:17704; G24NR54FG4; (5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-((4-hydroxyphenyl)methylene)-2(5H)-furanone; (5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylene]-2(5H)-furanone; 2(5H)-Furanone, 4-hydroxy-3-(4-hydroxyphenyl)-5-((4-hydroxyphenyl)methylene)-, (5Z)-; C02006; UNII-G24NR54FG4; 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one; CHEMBL2337339; DTXSID201317721; BDBM50453556; ZINC30724298; ZINC136143039; CCG-208773; NCGC00183583-01; NCGC00183583-02; Q27102544; (5Z)-4-hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2(5H)-one; (5Z)-4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one
	CAS	49637-60-7
	PubChem CID	54675753
	ChEMBL ID	CHEMBL2337339

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: 1-hydroxy-2-unsubstituted Direct Parent: 1-hydroxy-2-unsubstituted	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:	296.27	ALogp:	2.6
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.0	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.734

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.886	MDCK Permeability:	0.00001940
Pgp-inhibitor:	0.102	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.95
30% Bioavailability (F30%):	0.088

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.043	Plasma Protein Binding (PPB):	92.62%
Volume Distribution (VD):	0.378	Fu:	15.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.689	CYP1A2-substrate:	0.086
CYP2C19-inhibitor:	0.727	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.607	CYP2C9-substrate:	0.953
CYP2D6-inhibitor:	0.105	CYP2D6-substrate:	0.376
CYP3A4-inhibitor:	0.765	CYP3A4-substrate:	0.244

ADMET: Excretion

Clearance (CL):

7.047

Half-life (T1/2):

0.764

ADMET: Toxicity

hERG Blockers:	0.032	Human Hepatotoxicity (H-HT):	0.141
Drug-inuced Liver Injury (DILI):	0.711	AMES Toxicity:	0.137
Rat Oral Acute Toxicity:	0.373	Maximum Recommended Daily Dose:	0.194
Skin Sensitization:	0.585	Carcinogencity:	0.243
Eye Corrosion:	0.004	Eye Irritation:	0.125
Respiratory Toxicity:	0.149

*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		0.726			D09ZQN		0.388
ENC005410		0.697			D00LFB		0.375
ENC003492		0.598			D0Y2NE		0.372
ENC005411		0.576			D03UOT		0.355
ENC000822		0.561			D06TJJ		0.354
ENC002571		0.506			D01XBA		0.309
ENC001576		0.468			D05VLS		0.305
ENC005038		0.466			D04AIT		0.304
ENC002755		0.466			D0J7RK		0.292
ENC000826		0.451			D0JY8T		0.291

*Note: the compound similarity was calculated by RDKIT.