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	2'-Hydroxychalcone
	Molecular Formula	C15H12O2
	IUPAC Name*	(E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
	SMILES	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O
	InChI	InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+
	InChIKey	AETKQQBRKSELEL-ZHACJKMWSA-N
	Synonyms	2'-Hydroxychalcone; 1214-47-7; 888-12-0; o-Hydroxychalcone; (E)-2'-Hydroxychalcone; 1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one; Chalcone, 2'-hydroxy-; 1-(2-Hydroxyphenyl)-3-phenyl-2-propen-1-one; (E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one; (2E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one; CCRIS 7796; NSC 18939; Acrylophenone, 2'-hydroxy-3-phenyl-; 2-PROPEN-1-ONE, 1-(2-HYDROXYPHENYL)-3-PHENYL-; 1-(2-Hydroxyphenyl)-3-phenyl-2-propenone; VY06DZ94OC; CHEBI:27916; CMLDBU00002599; NSC-18939; (2E)-1-(2-Hydroxyphenyl)-3-phenyl-2-propen-1-one; NSC-170284; 2-propen-1-one, 1-(2-hydroxyphenyl)-3-phenyl-, (2E)-; EINECS 214-928-0; UNII-VY06DZ94OC; BRN 0976324; o-Cinnamoylphenol; Chalcone, 6; EINECS 212-962-0; 2''-Hydroxychalcone; 2\'-Hydroxychalcone; 1-(2-Hydroxy-phenyl)-3-phenyl-propenone; trans-2'-Hydroxychalcone; 2-Hydroxybenzalacetophenone; 2-08-00-00220 (Beilstein Handbook Reference); MLS000438917; CHEMBL32147; 2-Benzal-2'-hydroxyacetophenone; BDBM86007; RVC-556; DTXSID001313416; HMS2206A17; NSC18939; 2-Benzylidene-2'-hydroxyacetophenone; MFCD00016441; NSC170284; STL015897; ZINC12359992; AKOS002346618; AKOS025311108; CCG-102277; CS-W013065; CHALCONE, 2'-HYDROXY-, (E)-; NCGC00017803-02; NCGC00017803-03; NCGC00017803-06; NCGC00161072-01; NCGC00161072-02; AS-16009; LS-14376; SMR000112946; H0385; 3-Phenyl-1-(2-hydroxyphenyl)-2-propen-1-one; C09321; H-4450; 1-(2-Hydroxyphenyl)-3-phenyl-2-propenone, 98%; AE-848/32054053; SR-01000721424; SR-01000721424-2; W-109608; (E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one; BRD-K52053379-001-02-0; Q27103405; 2-Propen-1-one, 1-(2-hydroxyphenyl)-3-phenyl-, (E)-; (5Z)-5-[(2E)-3-Phenyl-1-hydroxyallylidene]-1,3-cyclohexadiene-6-one
	CAS	888-12-0
	PubChem CID	638276
	ChEMBL ID	CHEMBL32147

*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:	224.25	ALogp:	3.9
HBD:	1	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.63

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.724	MDCK Permeability:	0.00001350
Pgp-inhibitor:	0.004	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.016	20% Bioavailability (F20%):	0.843
30% Bioavailability (F30%):	0.23

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.368	Plasma Protein Binding (PPB):	99.89%
Volume Distribution (VD):	0.487	Fu:	0.86%

ADMET: Metabolism

CYP1A2-inhibitor:	0.987	CYP1A2-substrate:	0.113
CYP2C19-inhibitor:	0.903	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.764	CYP2C9-substrate:	0.942
CYP2D6-inhibitor:	0.735	CYP2D6-substrate:	0.712
CYP3A4-inhibitor:	0.359	CYP3A4-substrate:	0.182

ADMET: Excretion

Clearance (CL):

7.663

Half-life (T1/2):

0.589

ADMET: Toxicity

hERG Blockers:	0.046	Human Hepatotoxicity (H-HT):	0.022
Drug-inuced Liver Injury (DILI):	0.514	AMES Toxicity:	0.567
Rat Oral Acute Toxicity:	0.047	Maximum Recommended Daily Dose:	0.086
Skin Sensitization:	0.919	Carcinogencity:	0.713
Eye Corrosion:	0.611	Eye Irritation:	0.994
Respiratory Toxicity:	0.21

*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
ENC001523		0.569			D01ZJK		0.509
ENC001737		0.544			D0Y0JH		0.478
ENC001091		0.509			D0G1VX		0.412
ENC000801		0.500			D07HBX		0.407
ENC000093		0.452			D00HPK		0.407
ENC000302		0.443			D0L5PO		0.406
ENC000295		0.439			D0B1FE		0.391
ENC001456		0.433			D04DXN		0.384
ENC001805		0.431			D08FTG		0.380
ENC001443		0.422			D0F5ZM		0.379

*Note: the compound similarity was calculated by RDKIT.