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	Asterric acid
	Molecular Formula	C17H16O8
	IUPAC Name*	2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
	SMILES	CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)O)O
	InChI	InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)
	InChIKey	XOKVHFNTYHPEHN-UHFFFAOYSA-N
	Synonyms	Asterric acid; 577-64-0; J3Q23XL4KN; MLS000863583; CHEMBL469424; 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid; Benzoic acid, 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxy-, 1-methyl ester; SMR000440714; Asterric acid_120092; UNII-J3Q23XL4KN; MEGxm0_000244; SCHEMBL6046569; ZINC7778; ACon0_000930; ACon1_001529; BDBM50711; cid_3080568; TAN-1415A; XOKVHFNTYHPEHN-UHFFFAOYSA-; DTXSID60206405; HMS2270H17; NCGC00180411-01; Asterric acid, >=95% (LC/MS-ELSD); DB-127036; L007432; BRD-K20637966-001-01-0; Q15410258; Methyl 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate; 2-(2-(methoxycarbonyl)-4-hydroxy-6-methoxyphenoxy)-6-hydroxy-4-methylbenzoic acid; 2-(2-carbomethoxy-4-hydroxy-6-methoxy-phenoxy)-6-hydroxy-4-methyl-benzoic acid; 2-(2-methoxy-6-methoxycarbonyl-4-oxidanyl-phenoxy)-4-methyl-6-oxidanyl-benzoic acid; 2-Hydroxy-6-(4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoic acid; 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-meta??hyl-benzoic acid
	CAS	577-64-0
	PubChem CID	3080568
	ChEMBL ID	CHEMBL469424

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Diphenylethers Direct Parent: Diphenylethers	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:	348.3	ALogp:	3.0
HBD:	3	HBA:	8
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	123.0	Aromatic Rings:	2
Heavy Atoms:	25	QED Weighted:	0.702

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.305	MDCK Permeability:	0.00000931
Pgp-inhibitor:	0.001	Pgp-substrate:	0.025
Human Intestinal Absorption (HIA):	0.191	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.064	Plasma Protein Binding (PPB):	94.77%
Volume Distribution (VD):	0.444	Fu:	6.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.288	CYP1A2-substrate:	0.766
CYP2C19-inhibitor:	0.079	CYP2C19-substrate:	0.054
CYP2C9-inhibitor:	0.518	CYP2C9-substrate:	0.181
CYP2D6-inhibitor:	0.375	CYP2D6-substrate:	0.151
CYP3A4-inhibitor:	0.089	CYP3A4-substrate:	0.101

ADMET: Excretion

Clearance (CL):

7.466

Half-life (T1/2):

0.894

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.287
Drug-inuced Liver Injury (DILI):	0.96	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.822	Maximum Recommended Daily Dose:	0.488
Skin Sensitization:	0.12	Carcinogencity:	0.017
Eye Corrosion:	0.003	Eye Irritation:	0.291
Respiratory Toxicity:	0.736

*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
ENC001522		0.827			D06GCK		0.333
ENC005416		0.819			D07MGA		0.306
ENC006015		0.803			D0E6OC		0.288
ENC002526		0.738			D09DHY		0.278
ENC002381		0.713			D00KRE		0.270
ENC005978		0.696			D00WVW		0.269
ENC002468		0.696			D0D4HN		0.267
ENC000936		0.679			D0W7JZ		0.264
ENC002683		0.679			D0AO5H		0.263
ENC006012		0.679			D0N1FS		0.261

*Note: the compound similarity was calculated by RDKIT.