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-Nonenal
	Molecular Formula	C9H16O
	IUPAC Name*	(E)-non-2-enal
	SMILES	CCCCCC/C=C/C=O
	InChI	InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
	InChIKey	BSAIUMLZVGUGKX-BQYQJAHWSA-N
	Synonyms	trans-2-Nonenal; 2-NONENAL; 18829-56-6; (E)-Non-2-enal; (E)-2-Nonenal; 2-Nonenal, (2E)-; 2463-53-8; 2-Nonenal, (E)-; 2-trans-Nonenal; 3-Hexyl-2-propenal; trans-2-Nonen-1-al; Non-2-enal; (2E)-non-2-enal; 3-Hexylacrolein; (E)-2-nonen-1-al; (2E)-2-Nonenal; FEMA No. 3213; 2-Nonen-1-al; beta-Hexylacrolein; Heptylideneacetaldehyde; alpha-Nonenyl aldehyde; 8VEO649985; 3-hexyl-acrolein; .beta.-Hexylacrolein; trans-2-Nonenal (natural); trans-Non-2-enal; .alpha.-Nonenyl aldehyde; CCRIS 3326; CCRIS 9203; EINECS 219-562-5; EINECS 242-609-6; MFCD00007012; NSC 20746; CHEBI:61726; BRN 1722170; AI3-36268; UNII-8VEO649985; t-2-nonenal; (2e)-nonenal; trans-2-nonealdehyde; heptylidene acetaldehyde; trans-2-Nonenal, 97%; UNII-93C6BZW2TV; 2-NONENAL [FHFI]; 2-NONENAL [MI]; 2-NONENAL, TRANS-; 93C6BZW2TV; DSSTox_CID_27086; DSSTox_RID_82098; DSSTox_GSID_47086; 4-01-00-03502 (Beilstein Handbook Reference); SCHEMBL102464; CHEMBL450072; DTXSID0047086; (E)-2-NONENAL [FCC]; CHEBI:142592; trans-2-Nonenal, >=95%, FG; ZINC1571215; Tox21_300815; LMFA06000041; trans-2-Nonenal, analytical standard; AKOS015902295; NCGC00248181-01; NCGC00254719-01; AS-17376; LS-13683; CAS-18829-56-6; N0430; N0483; EN300-396736; EN300-1664833; J-012128; Q4596912
	CAS	18829-56-6
	PubChem CID	5283335
	ChEMBL ID	CHEMBL450072

*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:	140.22	ALogp:	3.1
HBD:	0	HBA:	1
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.313

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.335	MDCK Permeability:	0.00002920
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.332
30% Bioavailability (F30%):	0.959

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.998	Plasma Protein Binding (PPB):	78.99%
Volume Distribution (VD):	0.791	Fu:	25.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.943	CYP1A2-substrate:	0.781
CYP2C19-inhibitor:	0.627	CYP2C19-substrate:	0.823
CYP2C9-inhibitor:	0.259	CYP2C9-substrate:	0.957
CYP2D6-inhibitor:	0.067	CYP2D6-substrate:	0.865
CYP3A4-inhibitor:	0.048	CYP3A4-substrate:	0.16

ADMET: Excretion

Clearance (CL):

4.055

Half-life (T1/2):

0.586

ADMET: Toxicity

hERG Blockers:	0.034	Human Hepatotoxicity (H-HT):	0.054
Drug-inuced Liver Injury (DILI):	0.088	AMES Toxicity:	0.643
Rat Oral Acute Toxicity:	0.078	Maximum Recommended Daily Dose:	0.058
Skin Sensitization:	0.952	Carcinogencity:	0.718
Eye Corrosion:	0.982	Eye Irritation:	0.988
Respiratory Toxicity:	0.937

*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
ENC001599		0.903			D0UE9X		0.328
ENC001597		0.893			D0O1TC		0.319
ENC001601		0.824			D01QLH		0.316
ENC001654		0.724			D0O1PH		0.288
ENC001724		0.711			D0AY9Q		0.273
ENC001808		0.686			D06FEA		0.260
ENC001600		0.686			D0Z5BC		0.255
ENC001668		0.568			D0OR6A		0.253
ENC000032		0.559			D05ATI		0.250
ENC001587		0.525			D0N3NO		0.244

*Note: the compound similarity was calculated by RDKIT.