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	cis-Anethole
	Molecular Formula	C10H12O
	IUPAC Name*	1-methoxy-4-[(Z)-prop-1-enyl]benzene
	SMILES	C/C=C\C1=CC=C(C=C1)OC
	InChI	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-
	InChIKey	RUVINXPYWBROJD-ARJAWSKDSA-N
	Synonyms	cis-Anethole; 25679-28-1; (Z)-Anethole; (Z)-1-Methoxy-4-(prop-1-en-1-yl)benzene; cis-p-Propenylanisole; ANISOLE, p-PROPENYL-, cis-; 1-methoxy-4-[(Z)-prop-1-enyl]benzene; Benzene, 1-methoxy-4-(1-propenyl)-, (Z)-; Anethole, (Z)-; 78AWK1V4GL; CHEBI:78412; cis-p-Anethole; 1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene; (Z-)-Anethole; E-anethole; trans-p-Anethole; Anethole, cis; Methoxy-4-propenylbenzene; 4-06-00-03796 (Beilstein Handbook Reference); (E)-1-p-Methoxyphenylpropene; EINECS 247-181-4; UNII-78AWK1V4GL; BRN 1209632; trans-1-(p-Methoxyphenyl)propene; Anistearoptene; 1-(4-Methoxyphenyl)-1(3)-propene; trans-1-(p-Methoxyphenyl)-1-propene; cis-p-Methoxy-beta-methylstyrene; trans-1-(4-Methoxyphenyl)-1-propene; trans-1-Methoxy-4-(1-propenyl)benzene; Anethole, USAN; NCGC00091493-01; 1-Methoxy-4-((1E)-1-propenyl)benzene; trans-Anise camphor; 4-cis-propenyl-anisole; p-Propenylanisole, 8CI; 1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene; ANETHOLE, CIS-; p-Propenyl-trans-Anisole; CIS-ANETHOLE [MI]; SCHEMBL57011; ghl.PD_Mitscher_leg0.374; 1-(p-Methoxyphenyl)-Propene; CHEMBL1468832; DTXSID4058651; FEMA 2086; 1-Methoxy-4-(propenyl)-Benzene; ZINC12358735; 1-Methoxy-4-(propen-1-yl)-Benzene; AKOS015840488; Anisole, p-propenyl-, (E)- (8CI); 1-Methoxy-4-(1E)-1-propenyl-Benzene; 1-Methoxy-4-(1-propenyl)benzene, 9CI; 1-Methoxy-4-(1-propenyl)-(E)-Benzene; 1-Methoxy-4-(1E)-1-propen-1-yl-Benzene; methyl 4-[(1Z)-prop-1-en-1-yl]phenyl ether; Q27147814
	CAS	25679-28-1
	PubChem CID	1549040
	ChEMBL ID	CHEMBL1468832

*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:	3.3
HBD:	0	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.623

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.231	MDCK Permeability:	0.00001920
Pgp-inhibitor:	0.001	Pgp-substrate:	0.024
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.906

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.91	Plasma Protein Binding (PPB):	92.97%
Volume Distribution (VD):	2.455	Fu:	7.78%

ADMET: Metabolism

CYP1A2-inhibitor:	0.986	CYP1A2-substrate:	0.939
CYP2C19-inhibitor:	0.801	CYP2C19-substrate:	0.783
CYP2C9-inhibitor:	0.256	CYP2C9-substrate:	0.178
CYP2D6-inhibitor:	0.558	CYP2D6-substrate:	0.581
CYP3A4-inhibitor:	0.581	CYP3A4-substrate:	0.517

ADMET: Excretion

Clearance (CL):

12.902

Half-life (T1/2):

0.578

ADMET: Toxicity

hERG Blockers:	0.044	Human Hepatotoxicity (H-HT):	0.512
Drug-inuced Liver Injury (DILI):	0.729	AMES Toxicity:	0.103
Rat Oral Acute Toxicity:	0.02	Maximum Recommended Daily Dose:	0.043
Skin Sensitization:	0.309	Carcinogencity:	0.608
Eye Corrosion:	0.412	Eye Irritation:	0.99
Respiratory Toxicity:	0.044

*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
ENC001441		0.634			D02DPU		0.333
ENC001578		0.587			D0DJ1B		0.300
ENC000221		0.556			D0P1UX		0.299
ENC000318		0.514			D0E9CD		0.298
ENC001456		0.500			D05CKR		0.295
ENC000201		0.488			D09WKB		0.288
ENC000310		0.476			D0J5DC		0.276
ENC000223		0.475			D08JZS		0.274
ENC001461		0.457			D0L1WV		0.270
ENC000298		0.455			D0C7AA		0.270

*Note: the compound similarity was calculated by RDKIT.