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	3,4-Dihydroxyphenylacetic acid
	Molecular Formula	C8H8O4
	IUPAC Name*	2-(3,4-dihydroxyphenyl)acetic acid
	SMILES	C1=CC(=C(C=C1CC(=O)O)O)O
	InChI	InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
	InChIKey	CFFZDZCDUFSOFZ-UHFFFAOYSA-N
	Synonyms	3,4-Dihydroxyphenylacetic acid; 102-32-9; Dopac; 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID; Homoprotocatechuic acid; Dopacetic acid; 3,4-Dihydroxybenzeneacetic acid; Benzeneacetic acid, 3,4-dihydroxy-; Dihydroxyphenylacetic acid; (3,4-DIHYDROXYPHENYL)ACETIC ACID; Homoprotocatechuate; Acetic acid, (3,4-dihydroxyphenyl)-; 3,4-Dihydroxy-phenylacetic acid; 3,4-dihydroxyphenylacetate; BA 2773; 3,4-DIHYDROXYPHENYLACETICACID; MFCD00004338; Lopac-D-9128; KEX5N0R4N5; 3,4-DHPOP; MLS001056737; 3,4-dihydroxyphenyl acetic acid; CHEBI:41941; NSC-73191; 3,4-DIHYDROXYPHENYLCAETIC ACID; SMR000326727; 4-Carboxymethylcatechol; DHY; 3,4-Dihydroxyphenylacetate, XV; 2-(3,4-dihydroxyphenyl)acetate; CCRIS 3765; Catechol-4-acetic Acid; EINECS 203-024-1; NSC 73191; UNII-KEX5N0R4N5; BRN 2211017; Dopacetate; AI3-52339; 3pcn; Dihydroxyphenylacetate; 1ai4; cid_547; 4-Carboxymethylpyrocatechol; bmse000329; Pyrocatechol-4-acetic Acid; 3,4-Dihydroxybenzeneacetate; CHEMBL1284; NCIOpen2_000518; Lopac0_000414; SCHEMBL36348; Benzeneacetic acid,4-dihydroxy-; DTXSID9074430; Acetic acid,4-dihydroxyphenyl)-; BDBM52946; HMDB01336; 3,4-dihydroxy-Benzeneacetic acid; 3,4-dihydroxyl phenylacetic acid; HMS2233I20; HMS3261C10; HMS3373A01; KUC106695N; KUC106697N; ZINC388555; (3,4-dihydroxyphenyl)-Acetic acid; NSC73191; Tox21_500414; s5639; 3,4-Dihydroxyphenylacetic acid, 98%; AKOS015890264; AC-5292; CCG-204506; CS-W001080; DB01702; Dopac/(3,4-dihydroxyphenyl)-aceticaci; HY-W001080; LP00414; RS-1018; SDCCGSBI-0050399.P002; Acetic acid, (3,4-dihydroxyphenyl)-,; NCGC00015381-01; NCGC00015381-02; NCGC00015381-03; NCGC00015381-04; NCGC00015381-05; NCGC00015381-06; NCGC00093838-01; NCGC00093838-02; NCGC00093838-03; NCGC00261099-01; HAA; KSC-11-207-5; KSC-11-207-8; SY015718; 2-[3,4-bis(oxidanyl)phenyl]ethanoic acid; AM20020093; D1283; EU-0100414; FT-0614331; 3,4-Dihydroxyphenylacetic Acid-[13C,18O2]; C01161; D 9128; EN300-111909; A800559; SR-01000075841; 3,4-Dihydroxyphenylacetic acid, analytical standard; J-000672; Q4634071; SR-01000075841-1; Z1255438427; 47115C80-8C82-419A-BC51-B10A2CB7FE8F
	CAS	102-32-9
	PubChem CID	547
	ChEMBL ID	CHEMBL1284

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: Benzenediols Direct Parent: Catechols	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:	168.15	ALogp:	0.5
HBD:	3	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	77.8	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.578

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.317	MDCK Permeability:	0.00001840
Pgp-inhibitor:	0	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.041	20% Bioavailability (F20%):	0.573
30% Bioavailability (F30%):	0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.071	Plasma Protein Binding (PPB):	58.46%
Volume Distribution (VD):	0.337	Fu:	33.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.084
CYP2C19-inhibitor:	0.035	CYP2C19-substrate:	0.056
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.853
CYP2D6-inhibitor:	0.017	CYP2D6-substrate:	0.235
CYP3A4-inhibitor:	0.018	CYP3A4-substrate:	0.073

ADMET: Excretion

Clearance (CL):

17.407

Half-life (T1/2):

0.94

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.2
Drug-inuced Liver Injury (DILI):	0.836	AMES Toxicity:	0.638
Rat Oral Acute Toxicity:	0.103	Maximum Recommended Daily Dose:	0.007
Skin Sensitization:	0.801	Carcinogencity:	0.17
Eye Corrosion:	0.903	Eye Irritation:	0.964
Respiratory Toxicity:	0.1

*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		0.684			D08HVR		0.643
ENC002095		0.675			D0BA6T		0.614
ENC000127		0.643			D0P7JZ		0.574
ENC000002		0.605			D0T7OW		0.550
ENC001440		0.523			D0U0OT		0.532
ENC000006		0.512			D0V9EN		0.523
ENC002317		0.488			D0I3RO		0.479
ENC000097		0.488			D0Y6KO		0.472
ENC000329		0.474			D07MOX		0.455
ENC000069		0.452			D0C6OQ		0.431

*Note: the compound similarity was calculated by RDKIT.