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	Vanillic Acid
	Molecular Formula	C8H8O4
	IUPAC Name*	4-hydroxy-3-methoxybenzoic acid
	SMILES	COC1=C(C=CC(=C1)C(=O)O)O
	InChI	InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
	InChIKey	WKOLLVMJNQIZCI-UHFFFAOYSA-N
	Synonyms	Vanillic acid; 4-HYDROXY-3-METHOXYBENZOIC ACID; 121-34-6; Acide vanillique; Benzoic acid, 4-hydroxy-3-methoxy-; p-Vanillic acid; 3-Methoxy-4-hydroxybenzoic acid; Vanillate; VanillicAcid; m-Anisic acid, 4-hydroxy-; Protocatechuic acid, 3-methyl ester; 4-hydroxy-3-methoxy-Benzoic acid; 4-Hydroxy-3-methoxybenzoate; NSC 3987; NSC 674322; MFCD00002551; GM8Q3JM2Y8; 4-Hydroxy-3-methoxybenzoicacid; CHEMBL120568; CHEBI:30816; VA; 4-hydroxy-3-methoxy benzoic acid; NSC-3987; NSC674322; NSC-674322; VA (VAN); VNL; 4-hydroxy-m-Anisic acid; EINECS 204-466-8; UNII-GM8Q3JM2Y8; BRN 2208364; Vanillinsaure; p-Vanillate; Vanilic acid; AI3-19542; Vanillic Acid,(S); 4-hydroxy-m-Anisate; Vanillic acid (M2); Vanillic acid, 97%; bmse000486; bmse000614; bmse010205; WLN: QVR DQ CO1; VANILLIC ACID [MI]; 3-Methoxy-4-hydroxybenzoate; SCHEMBL26179; VANILLIC ACID [INCI]; MLS000574833; 4-hydroxy-3-methoxy-Benzoate; Vanillic acid, >=97%, FG; 4-hydroxy-3methoxy benzoic acid; DTXSID6059522; FEMA NO. 3988; 4-hydroxyl-3-methoxybenzoic acid; DROXIDOPA METABOLITE (VA); NSC3987; 2-METHOXY-4-CARBOXYPHENOL; 4- hydroxy-3-methoxybenzoic acid; HMS2197E16; Protocatechuic acid 3-methyl ester; ZINC338275; HY-N0708; STR02334; BBL011982; BDBM50337364; CK2172; s5343; STL163472; AKOS000113195; CCG-266343; M-METHOXY-P-HYDROXY-BENZOIC ACID; NCGC00247610-01; AC-11841; BP-13246; SMR000156289; SY001450; DB-003804; Vanillic acid, purum, >=97.0% (HPLC); AM20050239; CS-0009728; FT-0650155; V0017; 4-HYDROXY-3-METHOXYBENZOIC ACID [FHFI]; C06672; EN300-105765; Vanillic acid, Vetec(TM) reagent grade, 97%; A804715; Q419672; Q-201921; Z381356666; Vanillic acid, certified reference material, TraceCERT(R); 3E9555E5-85F5-4FCE-A429-5182E959C6A3
	CAS	121-34-6
	PubChem CID	8468
	ChEMBL ID	CHEMBL120568

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: M-methoxybenzoic acids an	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:	1.4
HBD:	2	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.703

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.159	MDCK Permeability:	0.00000877
Pgp-inhibitor:	0.001	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.655

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.439	Plasma Protein Binding (PPB):	53.17%
Volume Distribution (VD):	0.358	Fu:	36.01%

ADMET: Metabolism

CYP1A2-inhibitor:	0.042	CYP1A2-substrate:	0.69
CYP2C19-inhibitor:	0.038	CYP2C19-substrate:	0.052
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.16
CYP2D6-inhibitor:	0.015	CYP2D6-substrate:	0.13
CYP3A4-inhibitor:	0.039	CYP3A4-substrate:	0.07

ADMET: Excretion

Clearance (CL):

7.899

Half-life (T1/2):

0.941

ADMET: Toxicity

hERG Blockers:	0.031	Human Hepatotoxicity (H-HT):	0.224
Drug-inuced Liver Injury (DILI):	0.857	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.053	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.154	Carcinogencity:	0.062
Eye Corrosion:	0.202	Eye Irritation:	0.988
Respiratory Toxicity:	0.12

*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
ENC001056		0.730			D0C4YC		0.452
ENC000777		0.718			D0E9CD		0.442
ENC000002		0.605			D01WJL		0.419
ENC001101		0.591			D0U0OT		0.385
ENC000325		0.565			D07HBX		0.372
ENC001055		0.561			D0V9EN		0.367
ENC000172		0.553			D0BA6T		0.365
ENC000068		0.550			D08HVR		0.353
ENC000027		0.512			D03LGG		0.348
ENC000507		0.512			D0U5CE		0.348

*Note: the compound similarity was calculated by RDKIT.