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-Decenoic acid
	Molecular Formula	C10H18O2
	IUPAC Name*	(E)-dec-2-enoic acid
	SMILES	CCCCCCC/C=C/C(=O)O
	InChI	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+
	InChIKey	WXBXVVIUZANZAU-CMDGGOBGSA-N
	Synonyms	2-Decenoic acid; trans-2-Decenoic Acid; 334-49-6; (E)-2-Decenoic acid; (E)-dec-2-enoic acid; Decenoic acid; Dec-2-enoic acid; 5- and 6-Decenoic acid; trans-2-Decylenic Acid; 2E-DECENOIC ACID; 2-Decenoic acid, (E)-; E-2-Decenoic acid; 5(6)-Decenoic acid; trans-dec-2-enoic acid; 3913-85-7; 26446-27-5; CHEBI:50467; 72881-27-7; 332T8TH7B1; C10:1n-8; 1-nonenylcarboxylic acid; 2-Decenoic acid, (2E)-; UNII-332T8TH7B1; 2-Decensaeure; 2-decylenic acid; 3E-decenoic acid; 2E-decylenic acid; Dec-2-en-saeure; EINECS 206-378-5; EINECS 247-698-5; SDSF; (2E)-decenoic acid; (E)-2-decenoicacid; (E)-2-Decensaeure; 2-trans-decenoic acid; (Z)-2-decanoic acid; (2E)-2-Decenoic acid; (2E)-dec-2-enoic acid; 10:1, n-8 trans; C10:1, n-8 trans; (2E)-2-Decenoic acid #; SCHEMBL417923; SCHEMBL417924; CHEMBL2229622; FEMA NO. 3913; UNII-8H370297TA; CHEBI:50465; 2-DECENOIC ACID, TRANS-; DTXSID20904657; ZINC1691018; 5&6 Decenoic Acid (Milk Lactone); LMFA01030029; MFCD00039530; (E)-2-DECENOIC ACID [FHFI]; AKOS004908023; AKOS037645109; Streptococcus Diffusible Signal Factor; 8H370297TA; AS-57206; BS-22322; C10:1; D0098; A14963; EN300-193394; A913342; J-009460; J-019190; Q27122082; r-4-aminomethyl-thiazolidine-3-carboxylicacidtert-butylester
	CAS	334-49-6
	PubChem CID	5282724
	ChEMBL ID	CHEMBL2229622

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acids and conjugate Direct Parent: Medium-chain fatty acids	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:	170.25	ALogp:	3.8
HBD:	1	HBA:	2
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	12	QED Weighted:	0.466

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.549	MDCK Permeability:	0.00001860
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.054

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.85	Plasma Protein Binding (PPB):	93.94%
Volume Distribution (VD):	0.28	Fu:	7.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.05	CYP1A2-substrate:	0.265
CYP2C19-inhibitor:	0.022	CYP2C19-substrate:	0.32
CYP2C9-inhibitor:	0.056	CYP2C9-substrate:	0.967
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.14
CYP3A4-inhibitor:	0.013	CYP3A4-substrate:	0.04

ADMET: Excretion

Clearance (CL):

6.102

Half-life (T1/2):

0.822

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.024
Drug-inuced Liver Injury (DILI):	0.021	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.757	Carcinogencity:	0.263
Eye Corrosion:	0.992	Eye Irritation:	0.994
Respiratory Toxicity:	0.201

*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
ENC001588		0.846			D0O1TC		0.412
ENC001668		0.658			D0Z5BC		0.408
ENC001599		0.600			D0UE9X		0.406
ENC000030		0.579			D0O1PH		0.394
ENC001590		0.579			D0N3NO		0.372
ENC000032		0.568			D09SRR		0.333
ENC001684		0.561			D0E4WR		0.333
ENC001601		0.558			D0FD0H		0.326
ENC001586		0.543			D0AY9Q		0.316
ENC000263		0.537			D0XN8C		0.314

*Note: the compound similarity was calculated by RDKIT.