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	Estragole
	Molecular Formula	C10H12O
	IUPAC Name*	1-methoxy-4-prop-2-enylbenzene
	SMILES	COC1=CC=C(C=C1)CC=C
	InChI	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
	InChIKey	ZFMSMUAANRJZFM-UHFFFAOYSA-N
	Synonyms	Estragole; 4-Allylanisole; 140-67-0; 1-Allyl-4-methoxybenzene; p-Allylanisole; Methyl chavicol; Tarragon; Chavicol methyl ether; Esdragol; Esdragole; Estragol; Anisole, p-allyl-; Esdragon; Isoanethole; 4-Methoxyallylbenzene; Terragon; Benzene, 1-methoxy-4-(2-propenyl)-; p-Methoxyallylbenzene; 1-methoxy-4-prop-2-enylbenzene; 4-Allylmethoxybenzene; 4-Allyl-1-methoxybenzene; Methylchavicol; p-Allylmethoxybenzene; Chavicyl methyl ether; Chavicol, O-methyl-; 1-METHOXY-4-(2-PROPENYL)BENZENE; 3-(p-Methoxyphenyl)propene; 1-allyl-4-methoxy-benzene; FEMA No. 2411; Methyl chavicole; NCI-C60946; MFCD00008653; 1-Methoxy-4-(2-propen-1-yl)benzene; NSC 404113; 3-(4-Methoxyphenyl)-1-propene; 1-methoxy-4-(2-propenyl)-benzene; p-Allylphenyl methyl ether; Ether, p-allylphenyl methyl; 9NIW07V3ET; Benzene, 1-methoxy-4-(2-propen-1-yl)-; CHEBI:4867; Benzene, 1-methoxy, 4-prop-2-enyl; NSC-404113; 1-methoxy-4-(prop-2-en-1-yl)benzene; DSSTox_CID_575; DSSTox_RID_75667; DSSTox_GSID_20575; Estragole (natural); FEMA Number 2411; Allylphenyl methyl ether, p-; CAS-140-67-0; CCRIS 1317; HSDB 5412; EINECS 205-427-8; UNII-9NIW07V3ET; EPA Pesticide Chemical Code 062150; BRN 1099454; Isoanthethole; Esteragol; Methyl-Chavicol; AI3-16052; 4-allylanisol; para-allylanisole; p-Allyl-Anisole; Chavicol, methyl-; O-Methyl-Chavicol; p-methoxy allylbenzene; 4-methoxy allylbenzene; ESTRAGOLE [FCC]; 4-Allylanisole, 98%; ESTRAGOLE [MI]; ESTRAGOLE [FHFI]; Estragol (methylchavicol); Methyl chavicole (estragole); SCHEMBL57204; 4-06-00-03817 (Beilstein Handbook Reference); MLS001065575; Para-allylanisole (estragole); Estragole, analytical standard; SPECTRUM1505117; WLN: 1U2R DO1; CHEMBL470671; DTXSID0020575; AUSTL 21320; FEMA 2411; 4-Allylanisole, >=98%, FCC; HMS2268E24; ZINC967635; 4-Allylanisole, analytical standard; HY-N5060; Tox21_202387; Tox21_302930; NSC404113; s5339; 1 -Methoxy-4-(2-propenyl) benzene; AKOS000121300; CCG-214642; 1-Methoxy-4-(2-propen-1-yl)-Benzene; 1-Methoxy-4-(2-propenyl)benzene, 9CI; NCGC00091434-01; NCGC00091434-02; NCGC00091434-03; NCGC00256481-01; NCGC00259936-01; AS-35303; SMR000112379; 4-Allylanisole, purum, >=97.0% (GC); A0702; CS-0032231; FT-0617414; EN300-21676; 1-METHOXY-4-(2-PROPENYL)BENZENE [HSDB]; BENZENE,1-ALLYL,4-METHOXY METHYLCHAVICOL; Q419495; SR-01000838348; BENZENE,1-ALLYL,4-METHOXY METHYLCHAVICOL; J-007415; SR-01000838348-2; p-allylanisole, 4-allyl-1-methoxybenzene, methyl chavicol; 1407-27-8; 77525-18-9
	CAS	140-67-0
	PubChem CID	8815
	ChEMBL ID	CHEMBL470671

*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:	148.2	ALogp:	3.4
HBD:	0	HBA:	1
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.598

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.308	MDCK Permeability:	0.00002750
Pgp-inhibitor:	0.003	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.056
30% Bioavailability (F30%):	0.472

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.659	Plasma Protein Binding (PPB):	91.35%
Volume Distribution (VD):	1.054	Fu:	2.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.967	CYP1A2-substrate:	0.946
CYP2C19-inhibitor:	0.941	CYP2C19-substrate:	0.752
CYP2C9-inhibitor:	0.545	CYP2C9-substrate:	0.864
CYP2D6-inhibitor:	0.842	CYP2D6-substrate:	0.927
CYP3A4-inhibitor:	0.441	CYP3A4-substrate:	0.498

ADMET: Excretion

Clearance (CL):

12.054

Half-life (T1/2):

0.577

ADMET: Toxicity

hERG Blockers:	0.044	Human Hepatotoxicity (H-HT):	0.065
Drug-inuced Liver Injury (DILI):	0.055	AMES Toxicity:	0.142
Rat Oral Acute Toxicity:	0.031	Maximum Recommended Daily Dose:	0.188
Skin Sensitization:	0.877	Carcinogencity:	0.738
Eye Corrosion:	0.755	Eye Irritation:	0.984
Respiratory Toxicity:	0.109

*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
ENC000223		0.639			D05CKR		0.339
ENC000676		0.595			D02HXS		0.333
ENC000638		0.585			D02DPU		0.333
ENC000318		0.514			D08JZS		0.329
ENC000221		0.514			D0W1RY		0.319
ENC005495		0.489			D0I2MK		0.313
ENC000095		0.488			D0Q1IT		0.312
ENC001052		0.488			D04KJO		0.312
ENC001460		0.476			D0D1DI		0.312
ENC000201		0.452			D06CDO		0.306

*Note: the compound similarity was calculated by RDKIT.