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	Aloesol
	Molecular Formula	C13H14O4
	IUPAC Name*	7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one
	SMILES	CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)O)O
	InChI	InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3
	InChIKey	ZYCNQWOKCMJKEZ-UHFFFAOYSA-N
	Synonyms	Aloesol; dl-Aloesol; 104871-04-7; 7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one; 94356-35-1; CHEBI:174202; J3.656.657D; 7-hydroxy-2-(2-hydroxypropyl)-5-methylchromone; 2-(2'-hydroxypropyl)-5-methyl-7-hydroxychromone; 7-hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one; 2-(2-Hydroxypropyl)-5-methyl-7-hydroxy-4H-1-benzopyran-4-one; 7-Hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-1-benzopyran-4-one, 9CI
	CAS	94356-35-1
	PubChem CID	5318230
	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:	234.25	ALogp:	1.6
HBD:	2	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.836

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.852	MDCK Permeability:	0.00001200
Pgp-inhibitor:	0	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.021	20% Bioavailability (F20%):	0.466
30% Bioavailability (F30%):	0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.036	Plasma Protein Binding (PPB):	80.32%
Volume Distribution (VD):	0.948	Fu:	28.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.973	CYP1A2-substrate:	0.934
CYP2C19-inhibitor:	0.407	CYP2C19-substrate:	0.376
CYP2C9-inhibitor:	0.347	CYP2C9-substrate:	0.933
CYP2D6-inhibitor:	0.232	CYP2D6-substrate:	0.845
CYP3A4-inhibitor:	0.153	CYP3A4-substrate:	0.404

ADMET: Excretion

Clearance (CL):

9.534

Half-life (T1/2):

0.756

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.137
Drug-inuced Liver Injury (DILI):	0.146	AMES Toxicity:	0.246
Rat Oral Acute Toxicity:	0.055	Maximum Recommended Daily Dose:	0.538
Skin Sensitization:	0.398	Carcinogencity:	0.057
Eye Corrosion:	0.007	Eye Irritation:	0.782
Respiratory Toxicity:	0.159

*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
ENC006070		1.000			D04AIT		0.351
ENC005306		1.000			D0K8KX		0.309
ENC005305		0.695			D02UFG		0.303
ENC003990		0.695			D06GCK		0.292
ENC006121		0.695			D0M8RC		0.275
ENC001618		0.673			D0FA2O		0.274
ENC001617		0.647			D04XEG		0.259
ENC005179		0.643			D0O6KE		0.258
ENC006074		0.579			D0G4KG		0.253
ENC001569		0.559			D07EXH		0.250

*Note: the compound similarity was calculated by RDKIT.