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	Elemicin
	Molecular Formula	C12H16O3
	IUPAC Name*	1,2,3-trimethoxy-5-prop-2-enylbenzene
	SMILES	COC1=CC(=CC(=C1OC)OC)CC=C
	InChI	InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
	InChIKey	BPLQKQKXWHCZSS-UHFFFAOYSA-N
	Synonyms	Elemicin; 487-11-6; 5-Allyl-1,2,3-trimethoxybenzene; Elemicine; 3,4,5-Trimethoxyallylbenzene; 1,2,3-trimethoxy-5-prop-2-enylbenzene; Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-; 1,2,3-Trimethoxy-5-(2-propenyl)benzene; BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-; 3-(3,4,5-Trimethoxyphenyl)-1-propene; 4-allyl-1,2,6-trimethoxybenzene; HSZ191AKAN; 3,4,5-trimethoxyallyl benzene; CHEBI:4771; 1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene; MFCD01656688; NSC-16704; 1,2,3-Trimethoxy-5-(2-propenyl)-benzene; Benzene, 5-(2-propenyl)-1,2,3-trimethoxy; 1,2,3-Trimethoxy-5-[2-propenyl]-benzene; CCRIS 6783; EINECS 207-649-0; UNII-HSZ191AKAN; NSC 16704; BRN 1912664; AI3-20815; 5'-metoxy eugenol; 5-allyl-1,2,3-trimethoxy-benzene; 3,5-Trimethoxyallylbenzene; 5-(Prop-2-en-1-yl)-1,2,3-trimethoxybenzene; SCHEMBL68542; 4-06-00-07478 (Beilstein Handbook Reference); 3,4, 5-Trimethoxyallylbenzene; CHEMBL458690; DTXSID60197586; 1,2,3-Trimethoxy-5-allylbenzene; ZINC899845; HY-N6807; NSC16704; s5120; AKOS015896443; CCG-266643; PS-4970; 1-ALLYL-3,4,5-TRIMETHOXYBENZENE; 1,2,3-trimethoxy-5-prop-2-enyl-benzene; Benzene,2,3-trimethoxy-5-(2-propenyl)-; DB-081347; 1,2,3-Trimethoxy-5-allylbenzene (elemicin); CS-0030665; FT-0652063; 1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9CI; 1-(3,4,5-TRIMETHOXYPHENYL)-2-PROPENE; 487A116; A827594; Q417746; 4-(2-Ethyl-benzoimidazol-1-yl)-4-oxo-butyricacid; 5-(PROP-2-ENYL)-1,2,3-TRIMETHOXYBENZENE; J-520432; Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9CI); BENZENE, 1,2,3-TRIMETHOXY-5-(2-PROPEN-1-YL)-
	CAS	487-11-6
	PubChem CID	10248
	ChEMBL ID	CHEMBL458690

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenol ethers Subclass: Anisoles Direct Parent: Anisoles	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:	208.25	ALogp:	2.5
HBD:	0	HBA:	3
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	27.7	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.695

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.41	MDCK Permeability:	0.00002090
Pgp-inhibitor:	0.06	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.067

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.511	Plasma Protein Binding (PPB):	84.89%
Volume Distribution (VD):	0.92	Fu:	8.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.932	CYP1A2-substrate:	0.954
CYP2C19-inhibitor:	0.643	CYP2C19-substrate:	0.913
CYP2C9-inhibitor:	0.161	CYP2C9-substrate:	0.845
CYP2D6-inhibitor:	0.183	CYP2D6-substrate:	0.925
CYP3A4-inhibitor:	0.528	CYP3A4-substrate:	0.676

ADMET: Excretion

Clearance (CL):

10.639

Half-life (T1/2):

0.856

ADMET: Toxicity

hERG Blockers:	0.035	Human Hepatotoxicity (H-HT):	0.071
Drug-inuced Liver Injury (DILI):	0.068	AMES Toxicity:	0.031
Rat Oral Acute Toxicity:	0.031	Maximum Recommended Daily Dose:	0.107
Skin Sensitization:	0.84	Carcinogencity:	0.543
Eye Corrosion:	0.21	Eye Irritation:	0.729
Respiratory Toxicity:	0.117

*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
ENC001396		0.458			D0AO5H		0.500
ENC001376		0.453			D0A8FB		0.352
ENC001577		0.439			D0Y7TS		0.349
ENC001410		0.439			D06QKV		0.333
ENC000095		0.423			D0Q4YI		0.319
ENC005523		0.400			D0NJ3V		0.318
ENC001423		0.400			D06GCK		0.310
ENC000304		0.382			D02LZB		0.303
ENC001461		0.351			D0D4HN		0.299
ENC000812		0.350			D01FFA		0.292

*Note: the compound similarity was calculated by RDKIT.