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	Phloretin
	Molecular Formula	C15H14O5
	IUPAC Name*	3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
	SMILES	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
	InChI	InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
	InChIKey	VGEREEWJJVICBM-UHFFFAOYSA-N
	Synonyms	phloretin; 60-82-2; Dihydronaringenin; 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one; Phloretol; 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone; 1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-; NSC 407292; MFCD00002288; beta-(p-Hydroxyphenyl)phloropropiophenone; 2',4',6'-Trihydroxy-3-(p-hydroxyphenyl)propiophenone; 2',4',6'-Trihydroxy-3-(4-Hydroxyphenyl)propiophenone; C15H14O5; NSC407292; S5J5OE47MK; beta-(p-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone; beta-(4-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone; CHEMBL45068; 2',4',6'-Trihydroxy-3-(4-hydroxyphenyl)-propiophenone; Propiophenone, 2',4',6'-trihydroxy-3-(p-hydroxyphenyl)-; CHEBI:17276; NSC-407292; 2',4,4',6'-Tetrahydroxydihydrochalcone; .beta.-(p-Hydroxyphenyl)phloropropiophenone; 2',4,4',6'-Tetrahydroxy-Dihydrochalcone; NSC 407292;RJC 02792; 3-(4-Hydroxy-phenyl)-1-(2,4,6-trihydroxy-phenyl)-propan-1-one; SMR000326783; CCRIS 7459; SR-01000076081; EINECS 200-488-7; UNII-S5J5OE47MK; Asebogenol; 2uxi; G50; phloretin (natural); Spectrum_001295; 4,2',4',6'-Tetrahydroxydihydrochalcone; Phloretin, >=99%; SpecPlus_000333; PHLORETIN [MI]; PHLORETIN [INCI]; Spectrum2_000681; Spectrum3_001036; Spectrum4_001172; Spectrum5_001698; Lopac-P-7912; DSSTox_CID_2393; cid_4788; DSSTox_RID_76569; DSSTox_GSID_22393; Lopac0_001012; Oprea1_824722; REGID_for_CID_4788; SCHEMBL38131; BSPBio_002851; KBioGR_001803; KBioSS_001775; SPECTRUM300554; MLS000728507; MLS000859922; MLS006012024; BIDD:ER0174; DivK1c_006429; SPBio_000801; GTPL4285; DTXSID6022393; FEMA NO. 4390; BCBcMAP01_000040; BDBM23446; KBio1_001373; KBio2_001775; KBio2_004343; KBio2_006911; KBio3_002071; Phloretin - CAS 60-82-2; ZINC47553; HMS2224N17; HMS3263K05; HMS3332J03; HMS3656I07; BCP28296; HY-N0142; TNP00255; Tox21_202854; Tox21_501012; CCG-38573; LMPK12120525; O1P165; RJC 02792; s2342; STL372996; AKOS015856338; AC-7995; CS-1477; DB07810; LP01012; SDCCGMLS-0066637.P001; SDCCGSBI-0050985.P003; CAS-60-82-2; Phloretin, analytical reference material; SMP1_000238; NCGC00015840-01; NCGC00015840-02; NCGC00015840-03; NCGC00015840-04; NCGC00015840-05; NCGC00015840-06; NCGC00015840-07; NCGC00015840-08; NCGC00015840-09; NCGC00015840-18; NCGC00094304-01; NCGC00094304-02; NCGC00094304-03; NCGC00094304-04; NCGC00260400-01; NCGC00261697-01; AS-14100; SY017103; DB-053714; EU-0101012; FT-0603256; P1966; SW219308-1; C00774; P 7912; 2',6'-Trihydroxy-3-(p-hydroxyphenyl)propiophenone; Q-100701; Q2268463; SR-01000076081-1; SR-01000076081-7; SR-01000076081-8; .beta.-(p-Hydroxyphenyl)-2,6-trihydroxypropiophenone; BRD-K15563106-001-02-4; BRD-K15563106-001-10-7; Propiophenone,4',6'-trihydroxy-3-(p-hydroxyphenyl)-; .beta.-(p-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone; 1-(2,4,6-trihydroxyphenyl)-3-(4-hydroxyphenyl)-1-propanone; 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanon; 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)-PROPAN-1-ONE [FHFI]
	CAS	60-82-2
	PubChem CID	4788
	ChEMBL ID	CHEMBL45068

*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'-Hydroxy-dihydrochalcon	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:	274.27	ALogp:	2.6
HBD:	4	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	98.0	Aromatic Rings:	2
Heavy Atoms:	20	QED Weighted:	0.642

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.962	MDCK Permeability:	0.00001020
Pgp-inhibitor:	0.058	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.569	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023	Plasma Protein Binding (PPB):	93.96%
Volume Distribution (VD):	0.563	Fu:	5.86%

ADMET: Metabolism

CYP1A2-inhibitor:	0.939	CYP1A2-substrate:	0.137
CYP2C19-inhibitor:	0.726	CYP2C19-substrate:	0.05
CYP2C9-inhibitor:	0.787	CYP2C9-substrate:	0.934
CYP2D6-inhibitor:	0.828	CYP2D6-substrate:	0.803
CYP3A4-inhibitor:	0.852	CYP3A4-substrate:	0.146

ADMET: Excretion

Clearance (CL):

15.737

Half-life (T1/2):

0.923

ADMET: Toxicity

hERG Blockers:	0.051	Human Hepatotoxicity (H-HT):	0.119
Drug-inuced Liver Injury (DILI):	0.675	AMES Toxicity:	0.725
Rat Oral Acute Toxicity:	0.37	Maximum Recommended Daily Dose:	0.149
Skin Sensitization:	0.947	Carcinogencity:	0.245
Eye Corrosion:	0.013	Eye Irritation:	0.949
Respiratory Toxicity:	0.077

*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
ENC000940		0.507			D04XEG		0.432
ENC001548		0.449			D06KYN		0.429
ENC005996		0.446			D0J7RK		0.427
ENC002499		0.440			D0U3YB		0.402
ENC002584		0.438			D00LFB		0.373
ENC002581		0.429			D01CRB		0.364
ENC001550		0.423			D04AIT		0.361
ENC001533		0.423			D0B3QM		0.353
ENC001438		0.423			D05CKR		0.338
ENC005600		0.418			D00KRE		0.337

*Note: the compound similarity was calculated by RDKIT.