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	4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-
	Molecular Formula	C6H8O4
	IUPAC Name*	3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one
	SMILES	CC1=C(C(=O)C(CO1)O)O
	InChI	InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3
	InChIKey	VOLMSPGWNYJHQQ-UHFFFAOYSA-N
	Synonyms	28564-83-2; 2,3-Dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one; 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-; 3,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one; 3,5-Dihydroxy-6-methyl-2H-pyran-4(3H)-one; 3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one; RAE1LU40SR; 2,3-Dihydro-3,5-dihydroxy-6-methyl-4(H)-pyran-4-one; 3,5-dihydroxy-6-methyl-3,4-dihydro-2H-pyran-4-one; dnd-omi 70 nmol/L; CCRIS 8144; UNII-RAE1LU40SR; 3-Hydroxy-2,3-dihydromaltol; SCHEMBL1278394; 4H-Pyran-4-one,2,3-dihydro-3,5-dihydroxy-6-methyl-; DTXSID00880920; AKOS006279621; DA-18707; CS-0245013; FT-0769074; 2,3-Dihydro-3,5-dihydroxy-6-methyl-4-pyrone; EN300-298133; 3,5-dihydroxy-2-me-thyl-5,6-dihydropyran-4-one; A902158; 2,3-dihydro-3,5-dihydroxy--6-methyl-4H-pyran-4-one; Z1198158588
	CAS	28564-83-2
	PubChem CID	119838
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyrans Subclass: Pyranones and derivatives Direct Parent: Dihydropyranones	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:	144.12	ALogp:	-0.4
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.508

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.812	MDCK Permeability:	0.00012576
Pgp-inhibitor:	0	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.023	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.486

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.891	Plasma Protein Binding (PPB):	17.47%
Volume Distribution (VD):	0.294	Fu:	73.50%

ADMET: Metabolism

CYP1A2-inhibitor:	0.017	CYP1A2-substrate:	0.109
CYP2C19-inhibitor:	0.029	CYP2C19-substrate:	0.254
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.065
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.151
CYP3A4-inhibitor:	0.005	CYP3A4-substrate:	0.206

ADMET: Excretion

Clearance (CL):

2.761

Half-life (T1/2):

0.73

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.07
Drug-inuced Liver Injury (DILI):	0.869	AMES Toxicity:	0.913
Rat Oral Acute Toxicity:	0.233	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.426	Carcinogencity:	0.035
Eye Corrosion:	0.067	Eye Irritation:	0.837
Respiratory Toxicity:	0.591

*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
ENC005552		0.385			D07AHW		0.239
ENC003178		0.341			D0CL9S		0.220
ENC000788		0.310			D0N0OU		0.209
ENC003046		0.302			D04VIS		0.205
ENC004403		0.280			D0Z8AA		0.188
ENC006048		0.280			D0R2KF		0.185
ENC006049		0.280			D02WFK		0.184
ENC005580		0.278			D03KXY		0.183
ENC003894		0.263			D0TS1Z		0.180
ENC005308		0.263			D09PZO		0.180

*Note: the compound similarity was calculated by RDKIT.