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-Propenal, 3-(2-furanyl)-2-methyl-
	Molecular Formula	C8H8O2
	IUPAC Name*	(Z)-3-(furan-2-yl)-2-methylprop-2-enal
	SMILES	C/C(=C/C1=CC=CO1)/C=O
	InChI	InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5-
	InChIKey	ZNBXZUKDRRRQJK-ALCCZGGFSA-N
	Synonyms	2-methyl-3(2-furyl)acrolein; FEMA No. 2704; 2-PROPENAL, 3-(2-FURANYL)-2-METHYL-; cinnamon acrolein; 65U4YZ14MX; alpha -Methylfurylacrolein; SCHEMBL1532601; ZINC1850921; AKOS000268597; .ALPHA.-METHYL-2-FURANACROLEIN; 2-FURANACROLEIN, .ALPHA.-METHYL-; METHYL-3-(2-FURYL)ACROLEIN, 2-; 3-(2-FURYL)-2-METHYLPROP-2-ENAL; 2-METHYL-3(2-FURYL)ACROLEIN [FHFI]; 2-METHYL-3-(.ALPHA.-FURYL)PROPENAL-2; 3-(2-(FURANYL)-2-METHYL-2-PROPENAL; .ALPHA.-METHYL-.BETA.-(2-FURYL)ACROLEIN; Q27263911
	CAS	874-66-8
	PubChem CID	6435828
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Heteroaromatic compounds Subclass: No Rank at Level Subclass Direct Parent: Heteroaromatic compounds	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:	136.15	ALogp:	1.6
HBD:	0	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	30.2	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.462

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.357	MDCK Permeability:	0.00002200
Pgp-inhibitor:	0	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.351	Plasma Protein Binding (PPB):	90.80%
Volume Distribution (VD):	2.002	Fu:	18.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.958	CYP1A2-substrate:	0.315
CYP2C19-inhibitor:	0.4	CYP2C19-substrate:	0.523
CYP2C9-inhibitor:	0.04	CYP2C9-substrate:	0.051
CYP2D6-inhibitor:	0.014	CYP2D6-substrate:	0.159
CYP3A4-inhibitor:	0.014	CYP3A4-substrate:	0.241

ADMET: Excretion

Clearance (CL):

9.323

Half-life (T1/2):

0.802

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.46
Drug-inuced Liver Injury (DILI):	0.072	AMES Toxicity:	0.166
Rat Oral Acute Toxicity:	0.267	Maximum Recommended Daily Dose:	0.32
Skin Sensitization:	0.306	Carcinogencity:	0.856
Eye Corrosion:	0.975	Eye Irritation:	0.994
Respiratory Toxicity:	0.926

*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
ENC000190		0.548			D01ZJK		0.204
ENC000480		0.429			D03KOZ		0.194
ENC000162		0.351			D0T3NY		0.190
ENC001133		0.325			D0GY5Z		0.189
ENC001629		0.303			D0U5QK		0.184
ENC000189		0.297			D0E9CD		0.184
ENC000678		0.297			D0PQ3G		0.181
ENC000546		0.286			D06NVJ		0.178
ENC001736		0.283			D0X9RY		0.178
ENC003478		0.269			D07HBX		0.170

*Note: the compound similarity was calculated by RDKIT.