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	(-)-xylariamide A
	Molecular Formula	C14H14ClNO6
	IUPAC Name*	(2R)-3-(3-chloro-4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
	SMILES	COC(=O)/C=C/C(=O)N[C@H](CC1=CC(=C(C=C1)O)Cl)C(=O)O
	InChI	InChI=1S/C14H14ClNO6/c1-22-13(19)5-4-12(18)16-10(14(20)21)7-8-2-3-11(17)9(15)6-8/h2-6,10,17H,7H2,1H3,(H,16,18)(H,20,21)/b5-4+/t10-/m1/s1
	InChIKey	KCOKHEIACSQLBQ-ORAHPGNNSA-N
	Synonyms	(-)-xylariamide A; cxl017; CHEMBL463133; (?)-Xylariamide A; BDBM50339590; ZINC13347543; (R)-3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-4-oxobut-2-enamido)propanoic acid; (2R)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid; (2R)-3-(3-chloro-4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
	CAS	NA
	PubChem CID	11290362
	ChEMBL ID	CHEMBL463133

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Tyrosine and derivatives	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:	327.71	ALogp:	1.5
HBD:	3	HBA:	6
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	1
Heavy Atoms:	22	QED Weighted:	0.536

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.453	MDCK Permeability:	0.00001790
Pgp-inhibitor:	0.003	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.174	20% Bioavailability (F20%):	0.014
30% Bioavailability (F30%):	0.354

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.123	Plasma Protein Binding (PPB):	73.38%
Volume Distribution (VD):	0.28	Fu:	27.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.08	CYP1A2-substrate:	0.107
CYP2C19-inhibitor:	0.125	CYP2C19-substrate:	0.052
CYP2C9-inhibitor:	0.111	CYP2C9-substrate:	0.496
CYP2D6-inhibitor:	0.021	CYP2D6-substrate:	0.186
CYP3A4-inhibitor:	0.025	CYP3A4-substrate:	0.218

ADMET: Excretion

Clearance (CL):

4.85

Half-life (T1/2):

0.943

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.344
Drug-inuced Liver Injury (DILI):	0.945	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.029	Maximum Recommended Daily Dose:	0.009
Skin Sensitization:	0.189	Carcinogencity:	0.075
Eye Corrosion:	0.003	Eye Irritation:	0.015
Respiratory Toxicity:	0.027

*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
ENC000862		0.422			D0U0OT		0.375
ENC000325		0.394			D08HVR		0.352
ENC002317		0.379			D0C6OQ		0.299
ENC005220		0.365			D0P7JZ		0.295
ENC000127		0.352			D0BA6T		0.289
ENC000717		0.351			D0V9EN		0.288
ENC003452		0.350			D03LGG		0.277
ENC002095		0.343			D0U5CE		0.277
ENC001579		0.340			D0X5SJ		0.271
ENC002436		0.337			D01CRB		0.270

*Note: the compound similarity was calculated by RDKIT.