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	4-Hydroxy-6-methyl-2-pyrone
	Molecular Formula	C6H6O3
	IUPAC Name*	4-hydroxy-6-methylpyran-2-one
	SMILES	CC1=CC(=CC(=O)O1)O
	InChI	InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
	InChIKey	NSYSSMYQPLSPOD-UHFFFAOYSA-N
	Synonyms	4-Hydroxy-6-methyl-2-pyrone; 675-10-5; 2-Hydroxy-6-methyl-4H-pyran-4-one; 4-Hydroxy-6-methyl-2H-pyran-2-one; 70254-61-4; 4-hydroxy-6-methylpyran-2-one; Triacetic acid lactone; Triacetate lactone; 2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-; 6-Methyl-4-hydroxypyron-(2); NSC 34625; MFCD00006641; CHEMBL54907; S1S883S4EE; 6-Methyl-4-hydroxypyran-2-one; CHEBI:16458; 6-methyl-4-oxidanyl-pyran-2-one; NSC-34625; 3,5-Dihydroxysorbic acid delta-lactone; 6-methyl-4-hydroxy-2-pyrone; 4-Hydroxy-6-methylpyran-4-one; CCRIS 3600; EINECS 211-619-2; BRN 0113815; UNII-S1S883S4EE; 4H-Pyran-4-one, 2-hydroxy-6-methyl-; Spectrum_001904; SpecPlus_000816; Spectrum2_001978; Spectrum3_001720; Spectrum4_001907; Spectrum5_000594; 4-hydroxy-6-methylpyrone; 6-methyl-4-hydroxypyrone; 4-hydroxy-6-methyl-pyrone; 4-hydroxy-6-methylpyranone; 4-hydroxy-6-methyl pyranone; BSPBio_003340; KBioGR_002500; KBioSS_002438; 4-hydoxy-6-methyl-2-pyrone; DivK1c_006912; SCHEMBL320025; SCHEMBL918518; SPECTRUM1600759; SPBio_002135; 4- hydoxy-6-methyl-2-pyrone; 4-hydroxy- 6-methyl-2-pyrone; 4-hydroxy-6 -methyl-2-pyrone; 4-hydroxy-6-methyl pyr-2-one; DTXSID1060974; KBio1_001856; KBio2_002432; KBio2_005000; KBio2_007568; KBio3_002560; 4-hydroxy-6-methyl-pyran-2-one; 6-methyl-4-hydroxy pyran-2-one; 3,5-Dihydroxysorbic acid d-lactone; ALBB-021321; AMY23278; NSC34625; ZINC4273393; BBL008420; BDBM50405204; CCG-39516; MFCD18820248; STK772128; 4-Hydroxy-6-methyl-2-pyrone, 98%; AKOS000119605; AKOS016007260; ZINC100045433; CS-W020045; SDCCGMLS-0066925.P001; NCGC00095976-01; NCGC00095976-02; NCGC00178130-01; AC-27196; DA-17115; SY001948; 4-HYDROXY-6-METHYL-.ALPHA.-PYRONE; DB-055039; CS-0061284; FT-0618665; FT-0715301; H0715; EN300-20217; 75H105; 7H-939; C02752; F14831; O10801; A866649; SR-05000002374; Q7839869; SR-05000002374-1; W-104713; BRD-K77202630-001-02-9; BRD-K77202630-001-03-7; SORBIC ACID, 3,5-DIHYDROXY-, .DELTA.-LACTONE; F0001-1779; Z104477314; KJ6
	CAS	675-10-5
	PubChem CID	54675757
	ChEMBL ID	CHEMBL54907

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyrans Subclass: Pyranones and derivatives Direct Parent: Pyranones and derivatives	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:	126.11	ALogp:	0.5
HBD:	1	HBA:	3
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	46.5	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.627	MDCK Permeability:	0.00003070
Pgp-inhibitor:	0	Pgp-substrate:	0.944
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.049
30% Bioavailability (F30%):	0.836

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.066	Plasma Protein Binding (PPB):	71.01%
Volume Distribution (VD):	0.645	Fu:	44.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.299	CYP1A2-substrate:	0.772
CYP2C19-inhibitor:	0.037	CYP2C19-substrate:	0.115
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.851
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.642
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.217

ADMET: Excretion

Clearance (CL):

8.969

Half-life (T1/2):

0.781

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.062
Drug-inuced Liver Injury (DILI):	0.415	AMES Toxicity:	0.059
Rat Oral Acute Toxicity:	0.108	Maximum Recommended Daily Dose:	0.048
Skin Sensitization:	0.253	Carcinogencity:	0.657
Eye Corrosion:	0.956	Eye Irritation:	0.988
Respiratory Toxicity:	0.564

*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
ENC004676		0.442			D0FA2O		0.315
ENC001617		0.442			D07EXH		0.297
ENC005178		0.442			D0N0OU		0.282
ENC001542		0.442			D06GIP		0.233
ENC005370		0.442			D02UFG		0.231
ENC001539		0.429			D0E9CD		0.227
ENC005125		0.429			D04AIT		0.224
ENC006014		0.413			D0G4KG		0.222
ENC003365		0.413			D08ZEB		0.222
ENC000353		0.371			D07GRH		0.222

*Note: the compound similarity was calculated by RDKIT.