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	3-Methoxy-L-tyrosine
	Molecular Formula	C10H13NO4
	IUPAC Name*	(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
	SMILES	COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O
	InChI	InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
	InChIKey	PFDUUKDQEHURQC-ZETCQYMHSA-N
	Synonyms	3-METHOXY-L-TYROSINE; 3-O-METHYLDOPA; 300-48-1; L-Tyrosine, 3-methoxy-; (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid; 3-O-Methyl Dopa; L-3-O-Methyl-DOPA; V3O7J20DWN; CHEBI:82913; (S)-2-Amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid; L-3-methoxy-4-hydroxyphenylalanine; L-4-Hydroxy-3-methoxyphenylalanine; 3-O-Methyldopa, L-; UNII-V3O7J20DWN; 3-methoxy-4-hydroxyphenylalanine; OM-DOPA; 3-(4-hydroxy-3-methoxyphenyl)-L-alanine; L-3-(4-hydroxy-3-methoxyphenyl)-alanine; 3-O-Methyl-L-DOPA; 3-O-Methyl-a-methyldopa; L-3-MTO; SCHEMBL180104; 3-O-METHYLDOPA [MI]; (-)-3-O-METHYLDOPA; CHEMBL1314652; ZINC85742; DTXSID401315157; MFCD07784093; AKOS012010388; HY-113468A; NCGC00163350-01; 3-Methoxy-L-tyrosine monohydrate, powder; AS-57781; DB-016869; AM20041134; CS-0131977; D95468; EN300-321078; Q15410220; (2S)-2-amino-3-(4-hydroxy-3-methoxy-phenyl)propionic acid; 3YM
	CAS	300-48-1
	PubChem CID	9307
	ChEMBL ID	CHEMBL1314652

*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:	211.21	ALogp:	-2.4
HBD:	3	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	92.8	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.683

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.709	MDCK Permeability:	0.00178358
Pgp-inhibitor:	0	Pgp-substrate:	0.9
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.355	Plasma Protein Binding (PPB):	25.85%
Volume Distribution (VD):	0.487	Fu:	73.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034	CYP1A2-substrate:	0.097
CYP2C19-inhibitor:	0.054	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.439
CYP2D6-inhibitor:	0.027	CYP2D6-substrate:	0.35
CYP3A4-inhibitor:	0.028	CYP3A4-substrate:	0.057

ADMET: Excretion

Clearance (CL):

16.566

Half-life (T1/2):

0.885

ADMET: Toxicity

hERG Blockers:	0.047	Human Hepatotoxicity (H-HT):	0.237
Drug-inuced Liver Injury (DILI):	0.019	AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.475	Maximum Recommended Daily Dose:	0.027
Skin Sensitization:	0.214	Carcinogencity:	0.132
Eye Corrosion:	0.008	Eye Irritation:	0.049
Respiratory Toxicity:	0.379

*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
ENC000127		0.674			D08HVR		0.674
ENC000296		0.565			D0U0OT		0.600
ENC000507		0.553			D01CRB		0.531
ENC001056		0.532			D0R1CR		0.431
ENC000129		0.531			D0S6JG		0.417
ENC000777		0.531			D0BA6T		0.411
ENC000095		0.521			D0U5CE		0.403
ENC001101		0.500			D03LGG		0.403
ENC000068		0.458			D0P7JZ		0.390
ENC000172		0.457			D0I3RO		0.386

*Note: the compound similarity was calculated by RDKIT.