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	Tetradecanal
	Molecular Formula	C14H28O
	IUPAC Name*	tetradecanal
	SMILES	CCCCCCCCCCCCCC=O
	InChI	InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3
	InChIKey	UHUFTBALEZWWIH-UHFFFAOYSA-N
	Synonyms	TETRADECANAL; Myristaldehyde; 124-25-4; Myristic aldehyde; n-Tetradecanal; Tetradecyl aldehyde; 1-Tetradecanal; Tetradecylaldehyde; Myristylaldehyde; Aldehyde C-14; C-14 aldehyde, myristic; Aldehyde C-14, myristic; Myristyl Aldehyde; n-Tetradecyl aldehyde; 1-Tetradecyl aldehyde; FEMA No. 2763; NSC 66435; 44AJ2LT15N; CHEBI:84067; FEMA 2763; NSC66435; NSC-66435; EINECS 204-692-7; BRN 1765987; UNII-44AJ2LT15N; AI3-36199; Tetradecanaldehyde; tetradecane aldehyde; 1la3; aldehyde C-14 myristic; DSSTox_CID_1665; TETRADECANAL, 98%; DSSTox_RID_76273; MYRISTALDEHYDE [FCC]; n-C13H27CHO; DSSTox_GSID_21665; SCHEMBL18604; MYRISTALDEHYDE [FHFI]; 4-01-00-03389 (Beilstein Handbook Reference); WLN: VH13; CH3(CH2)12CHO; PEACH ALDEHYDE (C14); CHEMBL2228569; DTXSID1021665; AMY6110; ZINC1693894; Tox21_202794; BBL102211; LMFA06000078; MFCD00007019; STL556010; AHHY-124-25-4; AKOS009158344; ZINC585138970; CS-W004303; GS-5775; NCGC00260340-01; 511542-15-7; CAS-124-25-4; FT-0674955; T2696; H10276; 124F254; A805213; Q6948297; W-108409
	CAS	124-25-4
	PubChem CID	31291
	ChEMBL ID	CHEMBL2228569

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty aldehydes Direct Parent: Fatty 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:	212.37	ALogp:	6.0
HBD:	0	HBA:	1
Rotatable Bonds:	12	Lipinski's rule of five:	Rejected
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	15	QED Weighted:	0.318

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.725	MDCK Permeability:	0.00001530
Pgp-inhibitor:	0.015	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.99
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.971	Plasma Protein Binding (PPB):	87.04%
Volume Distribution (VD):	2.906	Fu:	3.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.51	CYP1A2-substrate:	0.212
CYP2C19-inhibitor:	0.453	CYP2C19-substrate:	0.071
CYP2C9-inhibitor:	0.218	CYP2C9-substrate:	0.918
CYP2D6-inhibitor:	0.184	CYP2D6-substrate:	0.134
CYP3A4-inhibitor:	0.228	CYP3A4-substrate:	0.059

ADMET: Excretion

Clearance (CL):

3.76

Half-life (T1/2):

0.211

ADMET: Toxicity

hERG Blockers:	0.311	Human Hepatotoxicity (H-HT):	0.015
Drug-inuced Liver Injury (DILI):	0.094	AMES Toxicity:	0.03
Rat Oral Acute Toxicity:	0.023	Maximum Recommended Daily Dose:	0.029
Skin Sensitization:	0.973	Carcinogencity:	0.173
Eye Corrosion:	0.994	Eye Irritation:	0.96
Respiratory Toxicity:	0.965

*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
ENC000277		0.860			D0Z5SM		0.590
ENC000573		0.792			D05ATI		0.579
ENC000275		0.791			D07ILQ		0.537
ENC000425		0.745			D0O1PH		0.514
ENC001666		0.736			D00AOJ		0.467
ENC001240		0.729			D00FGR		0.439
ENC000475		0.729			D0P1RL		0.390
ENC000422		0.729			D0Z5BC		0.386
ENC000267		0.721			D05QNO		0.379
ENC001686		0.719			D0Y8DP		0.377

*Note: the compound similarity was calculated by RDKIT.