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	Homobutein
	Molecular Formula	C16H14O5
	IUPAC Name*	(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
	SMILES	COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
	InChI	InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+
	InChIKey	BWFSBUVPIAIXKJ-QHHAFSJGSA-N
	Synonyms	Homobutein; 34000-39-0; (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one; 2',4,4'-Trihydroxy-3-methoxychalcone; 21583-31-3; 3-Methoxy-2',4',4-trihydroxychalcone; 3-O-Methylbutein; EINECS 251-782-7; 1-(2,4-Dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-one; 4,2',4'-Trihydroxy-3-methoxychalcone; (E)-2',4,4'-Trihydroxy-3-methoxychalcone; 4,2',4'-Trihydroxy-3-methoxy-trans-chalcone; SCHEMBL633521; CHEMBL144686; CHEBI:178323; DTXSID501318459; Acrylophenone, 2',4'-dihydroxy-3-(p-hydroxy-m-methoxyphenyl)-; HY-N8707; ZINC4252597; LMPK12120112; MFCD00016769; (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one; 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-; CCG-208390; NCGC00163564-01; CS-0148953; SR-05000002283; SR-05000002283-2; 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-, (2E)-
	CAS	34000-39-0
	PubChem CID	6438092
	ChEMBL ID	CHEMBL144686

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Linear 1,3-diarylpropanoi Subclass: Chalcones and dihydrochal Direct Parent: 2'-Hydroxychalcones	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:	286.28	ALogp:	3.1
HBD:	3	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.0	Aromatic Rings:	2
Heavy Atoms:	21	QED Weighted:	0.591

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.818	MDCK Permeability:	0.00001270
Pgp-inhibitor:	0.007	Pgp-substrate:	0.076
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.221

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.07	Plasma Protein Binding (PPB):	99.81%
Volume Distribution (VD):	0.455	Fu:	0.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.946	CYP1A2-substrate:	0.841
CYP2C19-inhibitor:	0.553	CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.677	CYP2C9-substrate:	0.914
CYP2D6-inhibitor:	0.561	CYP2D6-substrate:	0.878
CYP3A4-inhibitor:	0.87	CYP3A4-substrate:	0.225

ADMET: Excretion

Clearance (CL):

13.124

Half-life (T1/2):

0.933

ADMET: Toxicity

hERG Blockers:	0.058	Human Hepatotoxicity (H-HT):	0.144
Drug-inuced Liver Injury (DILI):	0.701	AMES Toxicity:	0.803
Rat Oral Acute Toxicity:	0.744	Maximum Recommended Daily Dose:	0.835
Skin Sensitization:	0.946	Carcinogencity:	0.658
Eye Corrosion:	0.023	Eye Irritation:	0.95
Respiratory Toxicity:	0.677

*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
ENC002581		0.614			D0V9EN		0.431
ENC001624		0.563			D0E6OC		0.404
ENC001101		0.548			D07MGA		0.368
ENC002584		0.532			D00KRE		0.341
ENC001416		0.495			D08LFZ		0.338
ENC005410		0.471			D0E9CD		0.333
ENC004624		0.456			D0KN2M		0.325
ENC002499		0.442			D0AZ8C		0.322
ENC001579		0.433			D04AIT		0.318
ENC002913		0.431			D0Y7PG		0.318

*Note: the compound similarity was calculated by RDKIT.