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	beta-Asarone
	Molecular Formula	C12H16O3
	IUPAC Name*	1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
	SMILES	C/C=C\C1=CC(=C(C=C1OC)OC)OC
	InChI	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
	InChIKey	RKFAZBXYICVSKP-WAYWQWQTSA-N
	Synonyms	beta-Asarone; 5273-86-9; cis-Isoelemicin; cis-Isoasarone; (Z)-Asarone; cis-Asarone; cis-2,4,5-Trimethoxy-1-propenylbenzene; Cis-Asaron; .beta.-Asarone; cis-.beta.-Asarone; (Z)-5-Propenyl-1,2,4-trimethoxybenzene; IGA3MH6IUW; (Z)-1,2,4-Trimethoxy-5-(1-propenyl)benzene; 2,4,5-Trimethoxypropen-1-ylbenzene; 1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene; BENZENE, 1,2,4-TRIMETHOXY-5-PROPENYL-, (Z)-; CHEBI:10353; Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-; cis-1-Propenyl-2,4,5-trimethoxybenzene; UNII-IGA3MH6IUW; beta-asaron; CCRIS 1592; EINECS 226-096-6; I(2)-Asarone; BRN 1910605; 1,2,4-Trimethoxy-5-((Z)-1-propenyl)benzene; 1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene; (Z)-.beta.-Asarone; AI3-36897; 3-06-00-06440 (Beilstein Handbook Reference); SCHEMBL528747; .BETA.-ASARONE, CIS-; CHEMBL477752; CHEBI:68146; CHEBI:78308; cis-2,4,5-trimethoxyphenylpropene; DTXSID601020057; HMS3886B18; BCP23722; HY-N1501; MFCD00009281; s9118; ZINC13424754; AKOS030524038; CCG-266642; CS-W009103; DS-9662; 1,2,4-trimethoxy-5-propenylbenzene, z-; AC-34897; (Z)-1-(2,4,5-Trimethoxyphenyl)-1-propene; cis-2,4,5-Trimethoxy-1-propenylbenzene, 70%; 1,2,4-Trimethoxy-5-[(1Z)-1-propenyl]benzene; A870918; W-105801; 1,2,4-trimethoxy-5-[(1Z)-prop-1-en-1-yl]benzene; beta-Asarone, primary pharmaceutical reference standard; Q27089385; 1,2,4-Trimethoxy-5-((z)-1-propenyl)benzene, ?-asarone; (z)-1 pound not2 pound not4-trimethoxy-5-(1-propenyl)benzene; BENZENE, 1,2,4-TRIMETHOXY-5-(1Z)-1-PROPEN-1-YL-
	CAS	5273-86-9
	PubChem CID	5281758
	ChEMBL ID	CHEMBL477752

*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:	3.0
HBD:	0	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	27.7	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.757

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.427	MDCK Permeability:	0.00002530
Pgp-inhibitor:	0.038	Pgp-substrate:	0.856
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.029
30% Bioavailability (F30%):	0.313

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.933	Plasma Protein Binding (PPB):	93.36%
Volume Distribution (VD):	1.325	Fu:	7.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.951	CYP1A2-substrate:	0.964
CYP2C19-inhibitor:	0.258	CYP2C19-substrate:	0.919
CYP2C9-inhibitor:	0.031	CYP2C9-substrate:	0.636
CYP2D6-inhibitor:	0.029	CYP2D6-substrate:	0.881
CYP3A4-inhibitor:	0.09	CYP3A4-substrate:	0.613

ADMET: Excretion

Clearance (CL):

11.093

Half-life (T1/2):

0.818

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.293
Drug-inuced Liver Injury (DILI):	0.765	AMES Toxicity:	0.138
Rat Oral Acute Toxicity:	0.039	Maximum Recommended Daily Dose:	0.039
Skin Sensitization:	0.162	Carcinogencity:	0.142
Eye Corrosion:	0.116	Eye Irritation:	0.888
Respiratory Toxicity:	0.045

*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
ENC001410		1.000			D0NJ3V		0.349
ENC001461		0.510			D01FFA		0.337
ENC000340		0.439			D0AO5H		0.320
ENC005700		0.397			D0C1SF		0.309
ENC000304		0.382			D09PJX		0.296
ENC001376		0.368			D06GCK		0.294
ENC000501		0.365			D0R0FE		0.282
ENC005938		0.364			D02LZB		0.275
ENC000478		0.357			D0Y7TS		0.275
ENC001379		0.356			D0E6OC		0.271

*Note: the compound similarity was calculated by RDKIT.