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	(2E,4E)-2,4-Dodecadienal
	Molecular Formula	C12H20O
	IUPAC Name*	(2E,4E)-dodeca-2,4-dienal
	SMILES	CCCCCCC/C=C/C=C/C=O
	InChI	InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+
	InChIKey	QKTZBZWNADPFOL-BNFZFUHLSA-N
	Synonyms	21662-16-8; (E,E)-2,4-dodecadienal; (2E,4E)-Dodeca-2,4-dienal; 2,4-Dodecadienal; (2E,4E)-2,4-Dodecadienal; Trans,trans-2,4-dodecadienal; 2,4-Dodecadienal, (E,E)-; (E,E)-2,4-Dodecadien-1-al; 2,4-Dodecadien-1-al; (trans,trans)-2,4-Dodecadienal; 2,4-Dodecadienal, (2E,4E)-; FEMA No. 3670; 2,4-Dodecadienal, trans,trans-; VO340RJ9LU; 2e,4e-dodecadienal; UNII-VO340RJ9LU; 13162-47-5; (2e,4z)-2,4-dodecadienal; SCHEMBL229448; SCHEMBL229806; FEMA 3670; DTXSID80885175; CHEBI:171898; 21662-15-7; ZINC2016114; EINECS 244-517-1; MFCD00014678; 2-TRANS-4-TRANS-DODECADIENAL; AKOS015902294; AS-76766; 2,4-DODECADIEN-1-AL, (E,E)-; 2,4-Dodecadienal, technical, >=90% (GC); EN300-303371; 662T168; J-014218; Q27291932; TRANS,TRANS-2,4-DODECADIENAL, (2E,4E)- [FHFI]
	CAS	21662-16-8
	PubChem CID	5367530
	ChEMBL ID	NA

*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:	180.29	ALogp:	4.3
HBD:	0	HBA:	1
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	13	QED Weighted:	0.235

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.601	MDCK Permeability:	0.00002150
Pgp-inhibitor:	0.097	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.014
30% Bioavailability (F30%):	0.075

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.996	Plasma Protein Binding (PPB):	66.37%
Volume Distribution (VD):	1.688	Fu:	16.74%

ADMET: Metabolism

CYP1A2-inhibitor:	0.648	CYP1A2-substrate:	0.709
CYP2C19-inhibitor:	0.23	CYP2C19-substrate:	0.709
CYP2C9-inhibitor:	0.099	CYP2C9-substrate:	0.835
CYP2D6-inhibitor:	0.068	CYP2D6-substrate:	0.825
CYP3A4-inhibitor:	0.15	CYP3A4-substrate:	0.195

ADMET: Excretion

Clearance (CL):

4.247

Half-life (T1/2):

0.584

ADMET: Toxicity

hERG Blockers:	0.053	Human Hepatotoxicity (H-HT):	0.451
Drug-inuced Liver Injury (DILI):	0.018	AMES Toxicity:	0.845
Rat Oral Acute Toxicity:	0.873	Maximum Recommended Daily Dose:	0.792
Skin Sensitization:	0.986	Carcinogencity:	0.66
Eye Corrosion:	0.986	Eye Irritation:	0.987
Respiratory Toxicity:	0.963

*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		0.838			D0O1TC		0.370
ENC001600		0.838			D0UE9X		0.362
ENC001599		0.789			D0O1PH		0.304
ENC001601		0.732			D0OR6A		0.283
ENC001598		0.711			D0Z5BC		0.281
ENC001597		0.632			D05ATI		0.273
ENC000032		0.550			D06FEA		0.262
ENC001587		0.522			D09SRR		0.258
ENC001552		0.516			D01QLH		0.255
ENC001654		0.513			D0AY9Q		0.254

*Note: the compound similarity was calculated by RDKIT.