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	Xanthoxylin
	Molecular Formula	C10H12O4
	IUPAC Name*	1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
	SMILES	CC(=O)C1=C(C=C(C=C1OC)OC)O
	InChI	InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
	InChIKey	FBUBVLUPUDBFME-UHFFFAOYSA-N
	Synonyms	Xanthoxylin; 90-24-4; Xanthoxyline; 2'-Hydroxy-4',6'-dimethoxyacetophenone; Brevifolin; 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone; 2-Hydroxy-4,6-dimethoxyacetophenone; 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one; Brevifolin (Zanthoxylum); 2,4-Di-O-methylphloroacetophenone; Phloracetophenone dimethyl ether; Phloroacetophenone 2,4-dimethyl ether; Brevifolin (VAN); 4',6'-dimethoxy-2'-hydroxyacetophenone; 4,6-Dimethoxy-2-hydroxyacetophenone; Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-; 1-Acetyl-2-hydroxy-4,6-dimethoxybenzene; Acetophenone der.; Z8RSY5TZPA; NSC 17392; 2-Acetyl-3,5-dimethoxyphenol; Acetophenone, 2'-hydroxy-4',6'-dimethoxy-; CHEBI:10070; MFCD00017243; NSC-17392; 2-Hydroxyl-4,6-dimethoxy-acetophenone; 1-(2-hydroxy-4,6-dimethoxy-phenyl)ethanone; Ethanone,1-(2-hydroxy-4,6-dimethoxyphenyl)-; UNII-Z8RSY5TZPA; 6-Methoxypaeonol; EINECS 201-978-3; Spectrum_000577; SpecPlus_000713; AI3-26010; XANTHOXYLIN [MI]; Spectrum2_000463; Spectrum3_000181; Spectrum4_001499; Spectrum5_000237; Acetophenone,6'-dimethoxy-; SCHEMBL44708; BSPBio_001701; KBioGR_002137; KBioSS_001057; SPECTRUM200441; MLS002207182; DivK1c_006809; XANTHOXYLINE [WHO-DD]; SPBio_000566; CHEMBL450288; KBio1_001753; KBio2_001057; KBio2_003625; KBio2_006193; KBio3_001201; DTXSID10237981; ZINC157077; HY-N1063; NSC17392; CCG-38702; s4781; 2-Hydroxy-4, 6-dimethoxyacetophenone; 4, 6-Dimethoxy-2-hydroxyacetophenone; AKOS015856339; SDCCGMLS-0066937.P001; 2'-hyroxy-4',6'-dimethoxyacetophenone; PHLOROACETOPHENONE DIMETHYL ETHER; NCGC00095824-01; NCGC00095824-02; AC-35124; AS-40799; SMR001306755; SY048579; 2'-Hydroxy-4',6'-dimethoxy-Acetophenone; (2-hydroxy-4,6-dimethoxy-phenyl)-ethanone; 1-(2-hydroxy-4,6-dimethoxyphenyl)-ethanone; 1-(2-Hydroxy-4,6-dimethylphenyl)-ethanone; CS-0016347; D2683; FT-0612544; 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone #; 2'-Hydroxy-4',6'-dimethoxyacetophenone, 97%; 2',4'-DIMETHOXY-6'-HYDROXYACETOPHENONE; EN300-6477862; A843476; AQ-358/42007313; SR-05000002434; 2''-HYDROXY-4'',6''-DIMETHOXYACETOPHENONE; Acetophenone, 2'-hydroxy-4',6'-dimethoxy- (8CI); SR-05000002434-1; BRD-K12260308-001-02-6; BRD-K12260308-001-04-2; Q18210424; Z1255434817; 2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark ,6 inverted exclamation mark -dimethoxyacetophenone
	CAS	90-24-4
	PubChem CID	66654
	ChEMBL ID	CHEMBL450288

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Alkyl-phenylketones	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:	196.2	ALogp:	1.7
HBD:	1	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	55.8	Aromatic Rings:	1
Heavy Atoms:	14	QED Weighted:	0.753

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.642	MDCK Permeability:	0.00001630
Pgp-inhibitor:	0.002	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.047

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.78	Plasma Protein Binding (PPB):	83.70%
Volume Distribution (VD):	0.95	Fu:	18.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.966	CYP1A2-substrate:	0.924
CYP2C19-inhibitor:	0.403	CYP2C19-substrate:	0.72
CYP2C9-inhibitor:	0.201	CYP2C9-substrate:	0.905
CYP2D6-inhibitor:	0.426	CYP2D6-substrate:	0.881
CYP3A4-inhibitor:	0.333	CYP3A4-substrate:	0.319

ADMET: Excretion

Clearance (CL):

9.963

Half-life (T1/2):

0.66

ADMET: Toxicity

hERG Blockers:	0.037	Human Hepatotoxicity (H-HT):	0.069
Drug-inuced Liver Injury (DILI):	0.658	AMES Toxicity:	0.136
Rat Oral Acute Toxicity:	0.387	Maximum Recommended Daily Dose:	0.108
Skin Sensitization:	0.274	Carcinogencity:	0.041
Eye Corrosion:	0.269	Eye Irritation:	0.984
Respiratory Toxicity:	0.869

*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
ENC002382		0.549			D09GYT		0.351
ENC004779		0.549			D02XJY		0.344
ENC002461		0.500			D0E9CD		0.314
ENC001379		0.490			D0DJ1B		0.292
ENC004806		0.465			D05CKR		0.288
ENC000367		0.451			D06GCK		0.277
ENC004830		0.451			D0AN7B		0.269
ENC005979		0.444			D08VYV		0.264
ENC000478		0.440			D00WVW		0.260
ENC000764		0.436			D06TQZ		0.259

*Note: the compound similarity was calculated by RDKIT.