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	Tiglic aldehyde
	Molecular Formula	C5H8O
	IUPAC Name*	(E)-2-methylbut-2-enal
	SMILES	C/C=C(\C)/C=O
	InChI	InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
	InChIKey	ACWQBUSCFPJUPN-HWKANZROSA-N
	Synonyms	Tiglic aldehyde; trans-2-Methyl-2-butenal; 497-03-0; Tiglaldehyde; (E)-2-Methylbut-2-enal; 2-methylbut-2-enal; 1115-11-3; Tiglinaldehyde; E-2-Methyl-2-butenal; 2-Butenal, 2-methyl-, (2E)-; 2,3-Dimethylacrolein; 2-Methylcrotonaldehyde; 2-Butenal, 2-methyl-, (E)-; trans-Tiglaldehyde; 2-Butenal, 2-methyl-; trans-2,3-Dimethylacrolein; 2-METHYL-2-BUTENAL; Crotonaldehyde, 2-methyl-, (E)-; FEMA No. 3407; (e)-2-methyl-2-butenal; Tiglic acid aldehyde; trans-Methyl-2-butenal; (2E)-2-methylbut-2-enal; 27ZVE2K81C; NSC-2179; NSC 2179; 2-methyl-(E)-2-butenal; trans-2-Methylcrotonaldehyde; Tigaldehyde, trans-; 2-Methyl-2-butenal, trans-; 2-Methylcrotonaldehyde, (E)-; 2-Methyl-2-butenal, (E)-; 2-Butenal,2-methyl-(Z)-; 2-Methylbut-2-en-1-al, (E)-; 6038-09-1; EINECS 207-833-0; MFCD00006977; UNII-27ZVE2K81C; AI3-24379; CCRIS 8097; (E)-tiglaldehyde; Tiglic aldehyde, >=96%; trans-2-methyl-but-2-enal; DSSTox_CID_29264; DSSTox_RID_83383; DSSTox_GSID_49308; CHEMBL53493; DTXSID1049308; 2-Butenal,2-methyl-, (Z)-; ACWQBUSCFPJUPN-HWKANZROSA-; NSC2179; ZINC1577193; 2-METHYL-2-BUTENAL [FHFI]; Tox21_202837; AKOS015912688; NCGC00260383-01; CAS-497-03-0; T1003; trans-2-Methyl-2-butenal, analytical standard; D92433; EN300-109078; EN300-304066; Q3045687; trans-2-Methyl-2-butenal, sum of isomers, >=99%, FG
	CAS	497-03-0
	PubChem CID	5321950
	ChEMBL ID	CHEMBL53493

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Enals	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:	84.12	ALogp:	0.9
HBD:	0	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	6	QED Weighted:	0.348

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.249	MDCK Permeability:	0.00003490
Pgp-inhibitor:	0	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.996	Plasma Protein Binding (PPB):	49.07%
Volume Distribution (VD):	1.297	Fu:	48.52%

ADMET: Metabolism

CYP1A2-inhibitor:	0.673	CYP1A2-substrate:	0.897
CYP2C19-inhibitor:	0.157	CYP2C19-substrate:	0.866
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.901
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.752
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.216

ADMET: Excretion

Clearance (CL):

7.863

Half-life (T1/2):

0.822

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.027
Drug-inuced Liver Injury (DILI):	0.031	AMES Toxicity:	0.791
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.161
Skin Sensitization:	0.577	Carcinogencity:	0.167
Eye Corrosion:	0.993	Eye Irritation:	0.995
Respiratory Toxicity:	0.916

*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
ENC000879		0.333			D04CRL		0.211
ENC001740		0.333			D0C1PY		0.200
ENC001732		0.323			D0Z4UY		0.200
ENC001839		0.303			D0H6VY		0.186
ENC001556		0.267			D0F1GS		0.185
ENC002437		0.258			D0Z4NI		0.185
ENC000847		0.250			D0R9BG		0.182
ENC005021		0.245			D0A7MY		0.171
ENC001718		0.242			D0G4JI		0.167
ENC000415		0.241			D0ZK8H		0.167

*Note: the compound similarity was calculated by RDKIT.