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	Aloesone
	Molecular Formula	C13H12O4
	IUPAC Name*	7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one
	SMILES	CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
	InChI	InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3
	InChIKey	JHELBXAAAYUKCT-UHFFFAOYSA-N
	Synonyms	Aloesone; 40738-40-7; 5O7KO4M2YY; 2-Acetonyl-7-hydroxy-5-methyl-chromen-4-one; 2-actonyl-7-hydroxy-5-methylchromone; 5-methyl-7-hydroxy-2-(2'oxopropyl)chromone; 7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one; UNII-5O7KO4M2YY; CHEBI:59878; DTXSID20193721; 2-acetonyl-7-hydroxy-5-methylchromone; F78279; Q27126933; 2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one; 4H-1-Benzopyran-4-one, 7-hydroxy-5-methyl-2-(2-oxopropyl)-
	CAS	40738-40-7
	PubChem CID	5317700
	ChEMBL ID	NA

*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:	232.23	ALogp:	1.2
HBD:	1	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	63.6	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.864

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.725	MDCK Permeability:	0.00001560
Pgp-inhibitor:	0.003	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.312
30% Bioavailability (F30%):	0.071

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.028	Plasma Protein Binding (PPB):	79.62%
Volume Distribution (VD):	0.902	Fu:	21.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.959	CYP1A2-substrate:	0.906
CYP2C19-inhibitor:	0.567	CYP2C19-substrate:	0.323
CYP2C9-inhibitor:	0.38	CYP2C9-substrate:	0.931
CYP2D6-inhibitor:	0.17	CYP2D6-substrate:	0.831
CYP3A4-inhibitor:	0.147	CYP3A4-substrate:	0.368

ADMET: Excretion

Clearance (CL):

6.83

Half-life (T1/2):

0.808

ADMET: Toxicity

hERG Blockers:	0.027	Human Hepatotoxicity (H-HT):	0.24
Drug-inuced Liver Injury (DILI):	0.459	AMES Toxicity:	0.21
Rat Oral Acute Toxicity:	0.077	Maximum Recommended Daily Dose:	0.636
Skin Sensitization:	0.623	Carcinogencity:	0.035
Eye Corrosion:	0.029	Eye Irritation:	0.685
Respiratory Toxicity:	0.144

*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
ENC003990		0.695			D04AIT		0.333
ENC005306		0.673			D0K8KX		0.293
ENC001620		0.673			D06GCK		0.278
ENC006070		0.673			D0FA2O		0.274
ENC001617		0.647			D0O6KE		0.272
ENC005932		0.643			D0G5UB		0.262
ENC006121		0.639			D0E3OF		0.261
ENC005305		0.639			D0G4KG		0.253
ENC006074		0.579			D06FVX		0.253
ENC001763		0.525			D0H2ZW		0.244

*Note: the compound similarity was calculated by RDKIT.