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	2,4-Decadienal
	Molecular Formula	C10H16O
	IUPAC Name*	(2E,4E)-deca-2,4-dienal
	SMILES	CCCCC/C=C/C=C/C=O
	InChI	InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+
	InChIKey	JZQKTMZYLHNFPL-BLHCBFLLSA-N
	Synonyms	(2E,4E)-deca-2,4-dienal; trans,trans-2,4-Decadienal; 25152-84-5; 2,4-DECADIENAL; (E,E)-2,4-Decadienal; trans,trans-2,4-Decadien-1-al; 2363-88-4; 2,4-Decadienal, (2E,4E)-; (2E,4E)-2,4-Decadienal; 2,4-Decadienal, (E,E)-; (2E,4E)-Decadienal; 2-trans-4-trans-Decadienal; FEMA No. 3135; decadienal; trans-2-trans-4-DECADIENAL; 2,4-Decadienal, trans,trans-; 2,4-trans,trans-Decadienal; trans-2, trans-4-Decadienal; (E,E)-2,4-decadien-1-al; 3G88X2RK09; DSSTox_CID_4911; 2-trans,4-trans-decadienal; DSSTox_RID_77575; DSSTox_GSID_24911; CCRIS 4029; 2e,4e-decadienal; CAS-25152-84-5; 2,4,7-tridecadienal; (E,E)-2,4-Decanedienal; (E,E)-deca-2,4-dienal; Deca-2(E),4(E)-dienal; (E)-2,(E)-4-decadienal; EINECS 246-668-9; 2,4-Decadienal (natural); BRN 1704897; UNII-3G88X2RK09; MFCD00007007; 2.4-decadienal; EINECS 219-114-9; Trans,Trans,2,4-Decadienal; 4-01-00-03566 (Beilstein Handbook Reference); SCHEMBL229020; SCHEMBL229021; (E),(E)-2,4-decacienal; (2E,4Z)-2,4-Decadienal; (2Z,4Z)-2,4-Decadienal; CHEMBL443949; 2E,4E-DECADIEN-1-AL; DTXSID6024911; CHEBI:149547; ZINC2014252; Tox21_201894; Tox21_303165; (E),(E)-2,4-DECADIENAL; AC8162; LMFA06000057; AKOS015897366; 2,4-Decadien-1-al, (trans,trans)-; CS-W014343; HY-W013627; NCGC00090687-01; NCGC00090687-02; NCGC00090687-03; NCGC00090687-04; NCGC00257107-01; NCGC00259443-01; 2,4-decadien-1-al FCC, No Antioxidant; CS-17367; LS-13846; (E),(E)-2,4-DECADIENAL [FCC]; DB-003789; trans,trans-2,4-Decadienal, >=89%, FG; trans,trans-2,4-Decadienal, natural, 89%; D1934; 2-TRANS, 4-TRANS- DECADIENAL [FHFI]; EN300-7401405; trans,trans-2,4-Decadienal, analytical standard; A816818; A817667; J-015839; Q4544759; trans,trans-2,4-Decadienal, technical grade, 85%; Phenyl2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-galactopyranoside; 30551-18-9
	CAS	25152-84-5
	PubChem CID	5283349
	ChEMBL ID	CHEMBL443949

*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: Medium-chain aldehydes	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:	152.23	ALogp:	3.2
HBD:	0	HBA:	1
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.245

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.562	MDCK Permeability:	0.00002610
Pgp-inhibitor:	0.007	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.992	Plasma Protein Binding (PPB):	47.64%
Volume Distribution (VD):	1.185	Fu:	31.65%

ADMET: Metabolism

CYP1A2-inhibitor:	0.457	CYP1A2-substrate:	0.679
CYP2C19-inhibitor:	0.095	CYP2C19-substrate:	0.769
CYP2C9-inhibitor:	0.031	CYP2C9-substrate:	0.763
CYP2D6-inhibitor:	0.028	CYP2D6-substrate:	0.832
CYP3A4-inhibitor:	0.05	CYP3A4-substrate:	0.212

ADMET: Excretion

Clearance (CL):

5.601

Half-life (T1/2):

0.687

ADMET: Toxicity

hERG Blockers:	0.037	Human Hepatotoxicity (H-HT):	0.414
Drug-inuced Liver Injury (DILI):	0.015	AMES Toxicity:	0.884
Rat Oral Acute Toxicity:	0.891	Maximum Recommended Daily Dose:	0.81
Skin Sensitization:	0.984	Carcinogencity:	0.648
Eye Corrosion:	0.984	Eye Irritation:	0.989
Respiratory Toxicity:	0.961

*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
ENC001808		1.000			D0UE9X		0.313
ENC001724		0.838			D01QLH		0.293
ENC001597		0.750			D0O1TC		0.288
ENC001598		0.686			D06FEA		0.235
ENC001599		0.632			D0O1PH		0.228
ENC001654		0.606			D0N3NO		0.221
ENC001601		0.585			D0OR6A		0.217
ENC001683		0.472			D0AY9Q		0.197
ENC005508		0.464			D09SRR		0.191
ENC005507		0.448			D0G2MW		0.190

*Note: the compound similarity was calculated by RDKIT.