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	Erucic Acid
	Molecular Formula	C22H42O2
	IUPAC Name*	(Z)-docos-13-enoic acid
	SMILES	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
	InChI	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
	InChIKey	DPUOLQHDNGRHBS-KTKRTIGZSA-N
	Synonyms	ERUCIC ACID; 112-86-7; (Z)-Docos-13-enoic acid; cis-13-Docosenoic acid; 13-Docosenoic acid, (Z)-; 13-cis-Docosenoic acid; Hystrene 2290; cis-erucic acid; 13-Docosenoic acid; 13Z-docosenoic acid; Prifrac 2990; (Z)-13-Docosenoic acid; (13Z)-13-Docosenoic acid; (13Z)-docos-13-enoic acid; .delta.13-cis-Docosenoic acid; CHEBI:28792; (13Z)-Docosenoic acid; 13-Docosenoic acid, (13Z)-; 13(Z)-Docosenoic Acid; C22:1n-9; MFCD00063188; NSC-6814; 075441GMF2; 13-Docosenoic acid, (13Z)-, dimer; (Z)-13-docosenoate; Z-13-Docosenoic acid; 63541-50-4; 1072-39-5; delta13-cis-Docosenoic acid; delta13:14-Docosenoic acid; HSDB 5015; Prifac 2990; NSC 6814; EINECS 204-011-3; NSC6814; Erucasaeure; AI3-18180; cis-eruic acid; UNII-075441GMF2; 13-docosenoate; cis-13-Docosenoate; Erucic acid, 80%; docos-13c-enoic acid; 22:1omega9; Erucic acid, >=99%; delta 13-cis-Docosenoate; delta.13-cis-Docosenoate; NOURACID RE 07; DSSTox_CID_6931; ERUCIC ACID [MI]; (Z)-Docos-13-enoicacid; (13Z)-13-Docosenoate; ERUCIC ACID [HSDB]; ERUCIC ACID [INCI]; SCHEMBL5987; DSSTox_RID_78259; DSSTox_GSID_26931; delta 13-cis-Docosenoic acid; delta.13-cis-Docosenoic acid; Docosenoic acid, 13-(Z)-; cis-Delta(13)-docosenoic acid; JARIC 22:1; CHEMBL1173380; DTXSID8026931; Erucic acid, analytical standard; (13Z)-13-Docosenoic acid #; HMS3649F15; HY-N7109; ZINC8220981; Tox21_200242; BDBM50463967; LMFA01030089; AKOS015961814; Erucic acid, >=99% (capillary GC); Erucic acid, technical, ~90% (GC); 13-docosenoic acid (ACD/Name 4.0); CCG-267904; NCGC00166073-01; NCGC00166073-02; NCGC00257796-01; CAS-112-86-7; FA(22:1(13Z)); CS-0014094; CS-0203830; D0965; S5383; C08316; F17010; Q413531; SR-01000946653; SR-01000946653-1; W-108635; 22:1(N-9); 084C86E4-C0FF-45E5-9F1D-09913C9193BE
	CAS	112-86-7
	PubChem CID	5281116
	ChEMBL ID	CHEMBL1173380

*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: Very long-chain fatty aci	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:	338.6	ALogp:	8.7
HBD:	1	HBA:	2
Rotatable Bonds:	19	Lipinski's rule of five:	Rejected
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	24	QED Weighted:	0.19

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.092	MDCK Permeability:	0.00002760
Pgp-inhibitor:	0	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.047	20% Bioavailability (F20%):	0.933
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	Plasma Protein Binding (PPB):	100.10%
Volume Distribution (VD):	1.263	Fu:	0.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.174	CYP1A2-substrate:	0.182
CYP2C19-inhibitor:	0.246	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.102	CYP2C9-substrate:	0.994
CYP2D6-inhibitor:	0.029	CYP2D6-substrate:	0.113
CYP3A4-inhibitor:	0.109	CYP3A4-substrate:	0.014

ADMET: Excretion

Clearance (CL):

2.689

Half-life (T1/2):

0.704

ADMET: Toxicity

hERG Blockers:	0.113	Human Hepatotoxicity (H-HT):	0.04
Drug-inuced Liver Injury (DILI):	0.019	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.024	Maximum Recommended Daily Dose:	0.023
Skin Sensitization:	0.956	Carcinogencity:	0.054
Eye Corrosion:	0.923	Eye Irritation:	0.966
Respiratory Toxicity:	0.898

*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
ENC001593		0.913			D0O1PH		0.776
ENC001710		0.865			D07ILQ		0.613
ENC001678		0.831			D0O1TC		0.553
ENC001592		0.826			D00AOJ		0.545
ENC001100		0.826			D0UE9X		0.482
ENC001555		0.826			D00FGR		0.469
ENC001419		0.826			D0Z5SM		0.464
ENC001591		0.826			D0Z5BC		0.419
ENC001775		0.800			D0OR6A		0.415
ENC000110		0.775			D00STJ		0.408

*Note: the compound similarity was calculated by RDKIT.