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	2-Hydroxy-2-propyl-5-(2-hydroxy-4-oxo-4H-pyran-6-ylmethyl)-2,3-dihydro-4H-1-benzopyran-4-one
	Molecular Formula	C18H18O6
	IUPAC Name*	2-hydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-propyl-3H-chromen-4-one
	SMILES	CCCC1(CC(=O)C2=C(C=CC=C2O1)CC3=CC(=CC(=O)O3)O)O
	InChI	InChI=1S/C18H18O6/c1-2-6-18(22)10-14(20)17-11(4-3-5-15(17)24-18)7-13-8-12(19)9-16(21)23-13/h3-5,8-9,19,22H,2,6-7,10H2,1H3
	InChIKey	BLNOILRPTLHYRM-UHFFFAOYSA-N
	Synonyms	CHEMBL4288593; 2-hydroxy-5-((6-hydroxy-4-oxo-4h-pyran-2-yl) methyl)-2-propylchroman-4-one; 2-hydroxy-5-((6-hydroxy-4-oxo-4H-pyran-2-yl)methyl)-2-propylchroman-4-one; 2-Hydroxy-2-propyl-5-(2-hydroxy-4-oxo-4H-pyran-6-ylmethyl)-2,3-dihydro-4H-1-benzopyran-4-one
	CAS	NA
	PubChem CID	56834258
	ChEMBL ID	CHEMBL4288593

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Chromones	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:	330.3	ALogp:	2.1
HBD:	2	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	93.1	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.894

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.65	MDCK Permeability:	0.00001850
Pgp-inhibitor:	0.007	Pgp-substrate:	0.129
Human Intestinal Absorption (HIA):	0.076	20% Bioavailability (F20%):	0.839
30% Bioavailability (F30%):	0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.08	Plasma Protein Binding (PPB):	93.97%
Volume Distribution (VD):	0.635	Fu:	3.91%

ADMET: Metabolism

CYP1A2-inhibitor:	0.275	CYP1A2-substrate:	0.71
CYP2C19-inhibitor:	0.158	CYP2C19-substrate:	0.1
CYP2C9-inhibitor:	0.308	CYP2C9-substrate:	0.903
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.479
CYP3A4-inhibitor:	0.133	CYP3A4-substrate:	0.356

ADMET: Excretion

Clearance (CL):

11.55

Half-life (T1/2):

0.511

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.155
Drug-inuced Liver Injury (DILI):	0.95	AMES Toxicity:	0.211
Rat Oral Acute Toxicity:	0.49	Maximum Recommended Daily Dose:	0.021
Skin Sensitization:	0.183	Carcinogencity:	0.629
Eye Corrosion:	0.003	Eye Irritation:	0.055
Respiratory Toxicity:	0.536

*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
ENC002812		0.535			D07MGA		0.293
ENC004794		0.382			D06TJJ		0.252
ENC005225		0.367			D04AIT		0.250
ENC005613		0.359			D0K8KX		0.245
ENC005614		0.359			D02PMO		0.244
ENC002819		0.357			D02TJS		0.243
ENC005281		0.333			D0Z3DY		0.243
ENC002179		0.330			D0Z4XW		0.242
ENC002742		0.326			D04UTT		0.239
ENC001001		0.319			D06ZPS		0.239

*Note: the compound similarity was calculated by RDKIT.