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	2,4-Dihydroxy-6-methylbenzoic acid
	Molecular Formula	C8H8O4
	IUPAC Name*	2,4-dihydroxy-6-methylbenzoic acid
	SMILES	CC1=CC(=CC(=C1C(=O)O)O)O
	InChI	InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
	InChIKey	AMKYESDOVDKZKV-UHFFFAOYSA-N
	Synonyms	Orsellinic acid; 2,4-Dihydroxy-6-methylbenzoic acid; 480-64-8; o-Orsellinic acid; Orsellic acid; Orcinolcarboxylic acid; 4,6-Dihydroxy-o-toluic acid; Benzoic acid, 2,4-dihydroxy-6-methyl-; 2,4-dihydroxy-6-methyl-benzoic acid; CHEBI:32807; 2,4-Dihydroxy-6-methylbenzenecarboxylic acid; 6-Methyl-.beta.-resorcylic acid; 11XLA0494B; Orsellinate; 4,6-Dihydroxy-2-methylbenzoic acid; 2,4-Dihydroxy-6-methyl benzoic acid; 6-Methyl-beta-resorcylic acid; Orcinolcarboxylic acid; 2,4-Dihydroxy-6-methylbenzoate; 2,4-Dihydroxy-6-methylbenzoic acid hydrate; Orsellinicacid; Orsellinsaeure; UNII-11XLA0494B; Spectrum_000594; SpecPlus_000120; Spectrum2_000305; Spectrum3_001284; Spectrum4_001598; Spectrum5_000316; 6-Methyl- -resorcylic acid; BSPBio_002887; KBioGR_002216; KBioSS_001074; SPECTRUM300001; DivK1c_006216; SCHEMBL522294; SPBio_000270; CHEMBL457583; MEGxm0_000096; O-ORSELLINIC ACID [MI]; KBio1_001160; KBio2_001074; KBio2_003642; KBio2_006210; KBio3_002107; DTXSID20197385; ZINC901157; HY-N3126; .beta.-Resorcylic acid, 6-methyl-; BBL103122; BDBM50104645; CCG-38582; LMPK13010001; MFCD00210536; MFCD16661187; STL556932; AKOS000349074; AB92942; SDCCGMLS-0066472.P001; NCGC00095565-01; NCGC00095565-02; DS-17030; AM20040543; BB 0218020; CS-0023315; FT-0693806; C01839; 480D648; Q414421; SR-05000002400; SR-05000002400-1; 6X7
	CAS	480-64-8
	PubChem CID	68072
	ChEMBL ID	CHEMBL457583

*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: Hydroxybenzoic acid deriv	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:	1.7
HBD:	3	HBA:	4
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	77.8	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.594

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.469	MDCK Permeability:	0.00000470
Pgp-inhibitor:	0.001	Pgp-substrate:	0.092
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.432
30% Bioavailability (F30%):	0.921

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.094	Plasma Protein Binding (PPB):	71.67%
Volume Distribution (VD):	0.434	Fu:	25.47%

ADMET: Metabolism

CYP1A2-inhibitor:	0.122	CYP1A2-substrate:	0.118
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.049
CYP2C9-inhibitor:	0.124	CYP2C9-substrate:	0.156
CYP2D6-inhibitor:	0.039	CYP2D6-substrate:	0.142
CYP3A4-inhibitor:	0.055	CYP3A4-substrate:	0.053

ADMET: Excretion

Clearance (CL):

8.896

Half-life (T1/2):

0.925

ADMET: Toxicity

hERG Blockers:	0.028	Human Hepatotoxicity (H-HT):	0.478
Drug-inuced Liver Injury (DILI):	0.92	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.064	Maximum Recommended Daily Dose:	0.026
Skin Sensitization:	0.382	Carcinogencity:	0.032
Eye Corrosion:	0.024	Eye Irritation:	0.969
Respiratory Toxicity:	0.757

*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
ENC000729		0.667			D07EXH		0.341
ENC005900		0.619			D01WJL		0.333
ENC001445		0.561			D0C4YC		0.333
ENC002928		0.551			D0BA6T		0.321
ENC005228		0.551			D0V9EN		0.320
ENC003332		0.551			D08HVR		0.308
ENC002370		0.522			D0P7JZ		0.304
ENC000390		0.500			D0I3RO		0.296
ENC002591		0.500			D07HBX		0.289
ENC002155		0.500			D08LFZ		0.270

*Note: the compound similarity was calculated by RDKIT.