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-Decenal
	Molecular Formula	C10H18O
	IUPAC Name*	(E)-dec-2-enal
	SMILES	CCCCCCC/C=C/C=O
	InChI	InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+
	InChIKey	MMFCJPPRCYDLLZ-CMDGGOBGSA-N
	Synonyms	trans-2-Decenal; (E)-Dec-2-enal; 3913-81-3; decenal; 2-DECENAL; (E)-2-Decenal; 3-Heptylacrolein; 2-Decenal, (2E)-; Decenaldehyde; 2-Decen-1-al; 3913-71-1; Decylenic aldehyde; (2E)-2-Decenal; 2-Decenal, (E)-; trans-Dec-2-enal; FEMA No. 2366; dec-2-enal; 25447-70-5; TRANS-2-DECEN-1-AL; E93S23U2BU; MFCD00014679; TRANS-2-DECEN-1-AL 10% IN ETHANOL; 2-decenaldehyde; 3-heptyl-acrolein; (2E)-decenal; EINECS 223-472-1; NSC 20747; CHEBI:61727; UNII-E93S23U2BU; AI3-36267; NSC-20747; 2-decanal; 2(e)-decenal; EINECS 223-474-2; dec-(e)-2-enal; Dec-2(E)-enal; (2E)-dec-2-enal; Dec-2-enal, (E); (e)-2-decen-1-al; trans-2-Decenyl Aldehyde; (2E)-2-Decenal #; t-2-DCA; (E)-dec-2-en-1-al; 2-DECENAL [FHFI]; DSSTox_CID_27035; DSSTox_RID_82056; DSSTox_GSID_47035; DECENALDEHYDE, TRANS-; SCHEMBL872778; CHEMBL507518; trans-2-Decen-1-al,>93%; DTXSID5047035; (E)-2-DECENAL [FCC]; FEMA 2366; CHEBI:133455; ZINC1571216; Tox21_302302; LMFA06000053; trans-2-Decenal, analytical standard; AKOS015839092; trans-2-Decenal, >=95.0% (GC); trans-2-Decenal, >=95%, FCC, FG; NCGC00256196-01; AS-44363; LS-13867; trans-2-decen-1-al FCC, No Antioxidant; CAS-3913-81-3; D1406; D1642; A873709; Q27277030; trans-2-Decen-1-al (contains trans-2-decen-1-al diethyl acetal); trans-2-Decen-1-al (contaisn trans-2-decen-1-al diethyl acetal) (10% in ethanol); trans-2-Decenal
	CAS	3913-81-3
	PubChem CID	5283345
	ChEMBL ID	CHEMBL507518

*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:	154.25	ALogp:	3.7
HBD:	0	HBA:	1
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.309

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.379	MDCK Permeability:	0.00003050
Pgp-inhibitor:	0.002	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.682
30% Bioavailability (F30%):	0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.997	Plasma Protein Binding (PPB):	85.57%
Volume Distribution (VD):	0.856	Fu:	16.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.954	CYP1A2-substrate:	0.687
CYP2C19-inhibitor:	0.714	CYP2C19-substrate:	0.793
CYP2C9-inhibitor:	0.37	CYP2C9-substrate:	0.963
CYP2D6-inhibitor:	0.089	CYP2D6-substrate:	0.855
CYP3A4-inhibitor:	0.077	CYP3A4-substrate:	0.142

ADMET: Excretion

Clearance (CL):

3.504

Half-life (T1/2):

0.5

ADMET: Toxicity

hERG Blockers:	0.042	Human Hepatotoxicity (H-HT):	0.046
Drug-inuced Liver Injury (DILI):	0.08	AMES Toxicity:	0.569
Rat Oral Acute Toxicity:	0.05	Maximum Recommended Daily Dose:	0.056
Skin Sensitization:	0.955	Carcinogencity:	0.653
Eye Corrosion:	0.982	Eye Irritation:	0.986
Respiratory Toxicity:	0.945

*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
ENC001601		0.912			D0O1TC		0.362
ENC001598		0.903			D0UE9X		0.354
ENC001597		0.806			D0O1PH		0.329
ENC001724		0.789			D0Z5BC		0.314
ENC001654		0.656			D05ATI		0.300
ENC000032		0.647			D01QLH		0.293
ENC001600		0.632			D0OR6A		0.287
ENC001808		0.632			D0AY9Q		0.281
ENC001587		0.600			D09SRR		0.277
ENC000606		0.595			D0Z5SM		0.269

*Note: the compound similarity was calculated by RDKIT.