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	Methyl undec-10-enoate
	Molecular Formula	C12H22O2
	IUPAC Name*	methyl undec-10-enoate
	SMILES	COC(=O)CCCCCCCCC=C
	InChI	InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
	InChIKey	KISVAASFGZJBCY-UHFFFAOYSA-N
	Synonyms	Methyl undec-10-enoate; 111-81-9; METHYL 10-UNDECENOATE; Methyl undecenate; 10-Undecenoic acid, methyl ester; Methyl undecenoate; 10-Undecenoic acid methyl ester; Methyl 10-undecenate; Undecenoic acid, methyl ester; Undecylenic acid methyl ester; Undecylenic acid, methyl ester; NSC 1273; RWN4DY6S6T; CHEBI:87493; undec-10-enoic acid methyl ester; 10-Hendecenoic acid, methyl ester; NSC-1273; Methyl ester of 10-Undecenoic acid; MFCD00016689; NCGC00166231-01; Methyl 10-undecenoate, 96%; METHYL10-UNDECENOATE; UNII-RWN4DY6S6T; EINECS 203-910-8; methyl 10-undecanoate; Methylundec-10-enoate; methyl 10-undecylenate; AI3-00647; Methyl undec-10-enylate; 10-Undecenoic acid methyl; EC 203-910-8; DSSTox_CID_26566; DSSTox_RID_81725; DSSTox_GSID_46566; SCHEMBL196188; MASKOD MNS 01-10; CHEMBL1591973; DTXSID5046566; FEMA NO. 4253; 10-undecylenic acid methyl ester; NSC1273; METHYL UNDECYLENATE [INCI]; METHYL UNDECENOATE [WHO-DD]; ZINC1591830; Tox21_112360; BBL027820; LMFA07010937; STK801278; AKOS015904011; METHYL 10-UNDECENOATE [FHFI]; Methyl 10-undecenoate, ~99% (TLC); 10-HENDECENOIC ACID METHYL ESTER; NCGC00166231-02; CAS-111-81-9; VS-08597; UNDECYLENIC ACID METHYL ESTER [MI]; CS-0068709; FT-0607201; U0036; E75861; A894687; W-204758; Q27159670; Methyl 10-Undecenoate(10-Undecenoic Acid Methyl Ester); 2-([(4-CHLOROPHENYL)SULFONYL]AMINO)-3-PHENYLPROPANOICACID
	CAS	111-81-9
	PubChem CID	8138
	ChEMBL ID	CHEMBL1591973

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acid esters Direct Parent: Fatty acid methyl esters	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:	198.3	ALogp:	4.2
HBD:	0	HBA:	2
Rotatable Bonds:	10	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	14	QED Weighted:	0.315

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.562	MDCK Permeability:	0.00002590
Pgp-inhibitor:	0.005	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.021
30% Bioavailability (F30%):	0.677

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.999	Plasma Protein Binding (PPB):	90.27%
Volume Distribution (VD):	0.729	Fu:	11.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.959	CYP1A2-substrate:	0.557
CYP2C19-inhibitor:	0.729	CYP2C19-substrate:	0.497
CYP2C9-inhibitor:	0.508	CYP2C9-substrate:	0.886
CYP2D6-inhibitor:	0.043	CYP2D6-substrate:	0.328
CYP3A4-inhibitor:	0.668	CYP3A4-substrate:	0.16

ADMET: Excretion

Clearance (CL):

7.471

Half-life (T1/2):

0.717

ADMET: Toxicity

hERG Blockers:	0.04	Human Hepatotoxicity (H-HT):	0.039
Drug-inuced Liver Injury (DILI):	0.041	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.079	Maximum Recommended Daily Dose:	0.038
Skin Sensitization:	0.955	Carcinogencity:	0.539
Eye Corrosion:	0.962	Eye Irritation:	0.978
Respiratory Toxicity:	0.831

*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
ENC000249		0.705			D0Z5BC		0.705
ENC000625		0.660			D0E4WR		0.370
ENC001659		0.653			D0G2KD		0.365
ENC000647		0.636			D0O1PH		0.346
ENC001274		0.633			D09ANG		0.345
ENC000455		0.628			D0Y8DP		0.333
ENC000260		0.620			D0O1TC		0.325
ENC000273		0.587			D03ZJE		0.324
ENC000495		0.585			D05ATI		0.323
ENC001645		0.579			D07ILQ		0.320

*Note: the compound similarity was calculated by RDKIT.