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	3-Hydroxy-5-[[4-hydroxy-3-(3-methyl-2-buten-1-yl) phenyl]methyl]-4-(4-hydroxyphenyl)-2(5h)-furanone
	Molecular Formula	C22H22O5
	IUPAC Name*	4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2H-furan-5-one
	SMILES	CC(=CCC1=C(C=CC(=C1)CC2C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)O)C
	InChI	InChI=1S/C22H22O5/c1-13(2)3-5-16-11-14(4-10-18(16)24)12-19-20(21(25)22(26)27-19)15-6-8-17(23)9-7-15/h3-4,6-11,19,23-25H,5,12H2,1-2H3
	InChIKey	SDUGYQDMSWYSGN-UHFFFAOYSA-N
	Synonyms	J3.646.197G; 3-hydroxy-5-[[4-hydroxy-3-(3-methyl-2-buten-1-yl) phenyl]methyl]-4-(4-hydroxyphenyl)-2(5h)-furanone; 3-Hydroxy-5-[[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]methyl]-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one
	CAS	NA
	PubChem CID	129774388
	ChEMBL ID	NA

*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:	366.4	ALogp:	4.5
HBD:	3	HBA:	5
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.0	Aromatic Rings:	3
Heavy Atoms:	27	QED Weighted:	0.529

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.863	MDCK Permeability:	0.00001420
Pgp-inhibitor:	0.005	Pgp-substrate:	0.018
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.779
30% Bioavailability (F30%):	0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.021	Plasma Protein Binding (PPB):	100.89%
Volume Distribution (VD):	0.668	Fu:	0.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.765	CYP1A2-substrate:	0.122
CYP2C19-inhibitor:	0.694	CYP2C19-substrate:	0.056
CYP2C9-inhibitor:	0.686	CYP2C9-substrate:	0.902
CYP2D6-inhibitor:	0.701	CYP2D6-substrate:	0.68
CYP3A4-inhibitor:	0.172	CYP3A4-substrate:	0.213

ADMET: Excretion

Clearance (CL):

14.276

Half-life (T1/2):

0.794

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.741
Drug-inuced Liver Injury (DILI):	0.979	AMES Toxicity:	0.109
Rat Oral Acute Toxicity:	0.463	Maximum Recommended Daily Dose:	0.028
Skin Sensitization:	0.675	Carcinogencity:	0.242
Eye Corrosion:	0.003	Eye Irritation:	0.38
Respiratory Toxicity:	0.11

*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
ENC004319		0.663			D0J7RK		0.356
ENC002729		0.633			D06KYN		0.333
ENC000875		0.633			D04XEG		0.308
ENC005357		0.630			D04AIT		0.304
ENC005358		0.619			D0Q0PR		0.302
ENC005298		0.582			D00LFB		0.301
ENC005297		0.582			D0U3YB		0.298
ENC003113		0.567			D0Y2NE		0.297
ENC003410		0.551			D0Q9ON		0.296
ENC005359		0.535			D06TJJ		0.289

*Note: the compound similarity was calculated by RDKIT.