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	9-Hexadecenoic acid
	Molecular Formula	C16H30O2
	IUPAC Name*	(E)-hexadec-9-enoic acid
	SMILES	CCCCCC/C=C/CCCCCCCC(=O)O
	InChI	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
	InChIKey	SECPZKHBENQXJG-BQYQJAHWSA-N
	Synonyms	PALMITELAIDIC ACID; 9-HEXADECENOIC ACID; 10030-73-6; (E)-hexadec-9-enoic acid; 9-Hexadecenoic acid, (9E)-; trans-9-hexadecenoic acid; trans-palmitoleic acid; 2091-29-4; 9-trans-hexadecenoic acid; (E)-9-Hexadecenoic acid; (9E)-Hexadec-9-enoic acid; 9E-hexadecenoic acid; hexadec-9-enoic acid; t-9-hexadecenoic acid; trans-9-palmitoleic acid; (9E)-9-Hexadecenoic acid; CHEBI:59265; 65DJ825A3Z; Palmitolinoleic acid; DSSTox_CID_1603; trans-9-Hexadecenoate; DSSTox_RID_76230; DSSTox_GSID_21603; (9E)-hexadecenoic acid; 9-Hexadecenoic acid, (9Z)-; C16:1n-7; 9-Hexadecenoic acid, (E)-; CAS-10030-73-6; cis-.delta.9-Hexadecenoic acid; UNII-65DJ825A3Z; AI3-36444; NSC277452; NSC-277452; t-9-Hexadecenoate; 9-trans-Hexadecenoate; (E)-Palmitoleic acid; (E)-9-Hexadecenoate; (9E)-9-Hexadecenoate; (E)-9-hexadecenoicacid; 16:1 omega-7; 9-Trans-Palmitelaidic acid; SCHEMBL33311; C16:1 (trans-9) acid; SCHEMBL154754; (9E)-9-Hexadecenoic acid #; CHEMBL3182018; DTXSID7021603; PALMITOLEIC ACID, (E)-; CHEBI:72004; trans-Delta(9)-hexadecenoic acid; HY-N2341; Tox21_202178; Tox21_302976; LMFA01030057; MFCD00067230; t-16:1D9; ZINC14881154; AKOS015893003; CS-6346; NCGC00249181-01; NCGC00256330-01; NCGC00259727-01; AS-76823; J-000092; Q27139858; Q27888066
	CAS	10030-73-6
	PubChem CID	5282745
	ChEMBL ID	CHEMBL3182018

*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: Long-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:	254.41	ALogp:	6.4
HBD:	1	HBA:	2
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	18	QED Weighted:	0.344

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.059	MDCK Permeability:	0.00003270
Pgp-inhibitor:	0.009	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.015	20% Bioavailability (F20%):	0.828
30% Bioavailability (F30%):	0.936

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.031	Plasma Protein Binding (PPB):	99.76%
Volume Distribution (VD):	0.503	Fu:	0.66%

ADMET: Metabolism

CYP1A2-inhibitor:	0.251	CYP1A2-substrate:	0.196
CYP2C19-inhibitor:	0.101	CYP2C19-substrate:	0.09
CYP2C9-inhibitor:	0.296	CYP2C9-substrate:	0.991
CYP2D6-inhibitor:	0.018	CYP2D6-substrate:	0.129
CYP3A4-inhibitor:	0.036	CYP3A4-substrate:	0.022

ADMET: Excretion

Clearance (CL):

2.373

Half-life (T1/2):

0.827

ADMET: Toxicity

hERG Blockers:	0.036	Human Hepatotoxicity (H-HT):	0.039
Drug-inuced Liver Injury (DILI):	0.018	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.018	Maximum Recommended Daily Dose:	0.023
Skin Sensitization:	0.912	Carcinogencity:	0.05
Eye Corrosion:	0.966	Eye Irritation:	0.971
Respiratory Toxicity:	0.805

*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
ENC001099		1.000			D0O1PH		0.773
ENC001555		0.895			D0O1TC		0.701
ENC001554		0.846			D0UE9X		0.612
ENC001535		0.831			D0Z5BC		0.554
ENC001544		0.831			D0OR6A		0.500
ENC001775		0.831			D0XN8C		0.486
ENC002845		0.821			D09SRR		0.482
ENC001593		0.810			D07ILQ		0.461
ENC001435		0.780			D05ATI		0.420
ENC001602		0.742			D0I4DQ		0.412

*Note: the compound similarity was calculated by RDKIT.