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	Docosanoic acid
	Molecular Formula	C22H44O2
	IUPAC Name*	docosanoic acid
	SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)O
	InChI	InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
	InChIKey	UKMSUNONTOPOIO-UHFFFAOYSA-N
	Synonyms	Docosanoic acid; Behenic acid; 112-85-6; 1-Docosanoic acid; N-DOCOSANOIC ACID; Hydrofol Acid 560; Hydrofol 2022-55; Glycon B-70; Docosoic acid; Hystrene 5522; Hystrene 9022; Glycon B 70; CHEBI:28941; Prifrac 2989; Edenor C 22-85R; EXL 5; C22:0; MFCD00002807; NSC-32364; H390488X0A; B 95; Docosanoic acid (Chunks or pellets or flakes); HSDB 5578; EINECS 204-010-8; NSC 32364; Behensaeure; Docosansaeure; Dokosansaeure; Docosanic acid; n-Docosanoate; AI3-52709; 1-Docosanoate; UNII-H390488X0A; docosanoyl alcohol; Behenic Acid 85%; Behenic acid, 99%; CRODACID B; ORISTAR BA; Prifac 2987; Behenic Acid, Technical; BEHENIC ACID [MI]; EC 204-010-8; SCHEMBL6579; BEHENIC ACID [INCI]; PRIFRAC 2987; NAA 22S; Behenic acid; Docosanoic acid; DOCOSANOIC ACID [HSDB]; NAA 222S; CH3-[CH2]20-COOH; CHEMBL1173474; DTXSID3026930; AGP-103; Behenic acid, analytical standard; NSC32364; ZINC6920378; BBL025601; BDBM50488776; LMFA01010022; s5381; STL146320; AKOS005720830; CCG-267927; CS-W013765; FA 22:0; HY-W013049; AS-54401; B1248; B1747; D0963; FT-0745232; C08281; P50011; A854667; Q422590; W-108636; E2AAC59F-4B8D-460C-9C6E-E4E82C905122; 08O
	CAS	112-85-6
	PubChem CID	8215
	ChEMBL ID	CHEMBL1173474

*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:	340.6	ALogp:	9.6
HBD:	1	HBA:	2
Rotatable Bonds:	20	Lipinski's rule of five:	Rejected
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	24	QED Weighted:	0.22

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.14	MDCK Permeability:	0.00001370
Pgp-inhibitor:	0	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.331
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	Plasma Protein Binding (PPB):	98.97%
Volume Distribution (VD):	1.13	Fu:	0.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.141	CYP1A2-substrate:	0.165
CYP2C19-inhibitor:	0.242	CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.069	CYP2C9-substrate:	0.994
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.031
CYP3A4-inhibitor:	0.062	CYP3A4-substrate:	0.009

ADMET: Excretion

Clearance (CL):

2.648

Half-life (T1/2):

0.272

ADMET: Toxicity

hERG Blockers:	0.14	Human Hepatotoxicity (H-HT):	0.018
Drug-inuced Liver Injury (DILI):	0.054	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.016	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.95	Carcinogencity:	0.035
Eye Corrosion:	0.973	Eye Irritation:	0.933
Respiratory Toxicity:	0.877

*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
ENC000357		0.913			D00AOJ		0.789
ENC000358		0.885			D07ILQ		0.613
ENC000464		0.831			D00STJ		0.551
ENC000110		0.826			D0O1PH		0.534
ENC000761		0.822			D00FGR		0.485
ENC000432		0.797			D0Z5SM		0.464
ENC000449		0.789			D05ATI		0.398
ENC000356		0.783			D0XN8C		0.391
ENC000431		0.781			D0P1RL		0.373
ENC000724		0.771			D0Z5BC		0.364

*Note: the compound similarity was calculated by RDKIT.