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	Methyl 2,4-dihydroxy-6-methylbenzoate
	Molecular Formula	C9H10O4
	IUPAC Name*	methyl 2,4-dihydroxy-6-methylbenzoate
	SMILES	CC1=CC(=CC(=C1C(=O)OC)O)O
	InChI	InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
	InChIKey	NCCWCZLEACWJIN-UHFFFAOYSA-N
	Synonyms	Methyl orsellinate; Methyl 2,4-dihydroxy-6-methylbenzoate; 3187-58-4; methylorsellinate; Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester; orsellinic acid methyl ester; Methyl 2,4-dihydroxy-6-methyl benzoate; CHEMBL454431; Orsellinic acid monomethyl ester; CHEBI:67898; 2,4-Dihydroxy-6-methylbenzoic acid methyl ester; Methyl 4,6-dihydroxy-2-methylbenzoate; Methyl o-orsellinate; Orsellinic acid methyl; Spectrum2_001751; .beta.-Resorcylic acid, 6-methyl-, methyl ester; SPECTRUM210925; MLS000728678; SCHEMBL370816; Benzoic acid,2,4-dihydroxy-6-methyl-, methyl ester; SPBio_001882; Methyl 6-methyl-ss-resorcylate; DTXSID2062901; HMS2267N11; ZINC391406; BDBM50294528; CCG-39451; AKOS000349113; methyl 2,4-dihydroxy-6-methyl-benzoate; NCGC00095797-01; BS-25248; SMR000470886; BB 0218022; CS-0023752; SR-01000761473; SR-01000761473-2; BRD-K12202814-001-05-8; Q27136372
	CAS	3187-58-4
	PubChem CID	76658
	ChEMBL ID	CHEMBL454431

*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: p-Hydroxybenzoic acid alk	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:	182.17	ALogp:	2.0
HBD:	2	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.649	MDCK Permeability:	0.00001380
Pgp-inhibitor:	0.001	Pgp-substrate:	0.029
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.148
30% Bioavailability (F30%):	0.197

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.249	Plasma Protein Binding (PPB):	88.49%
Volume Distribution (VD):	0.797	Fu:	13.92%

ADMET: Metabolism

CYP1A2-inhibitor:	0.972	CYP1A2-substrate:	0.868
CYP2C19-inhibitor:	0.233	CYP2C19-substrate:	0.086
CYP2C9-inhibitor:	0.192	CYP2C9-substrate:	0.894
CYP2D6-inhibitor:	0.491	CYP2D6-substrate:	0.514
CYP3A4-inhibitor:	0.625	CYP3A4-substrate:	0.177

ADMET: Excretion

Clearance (CL):

14.547

Half-life (T1/2):

0.886

ADMET: Toxicity

hERG Blockers:	0.023	Human Hepatotoxicity (H-HT):	0.054
Drug-inuced Liver Injury (DILI):	0.513	AMES Toxicity:	0.148
Rat Oral Acute Toxicity:	0.029	Maximum Recommended Daily Dose:	0.524
Skin Sensitization:	0.548	Carcinogencity:	0.032
Eye Corrosion:	0.275	Eye Irritation:	0.98
Respiratory Toxicity:	0.501

*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
ENC005900		0.690			D0U0OT		0.321
ENC000674		0.667			D07EXH		0.289
ENC004205		0.640			D0Y6KO		0.270
ENC004206		0.582			D07MGA		0.267
ENC003332		0.580			D01WJL		0.260
ENC005228		0.580			D0C4YC		0.260
ENC002928		0.580			D0BA6T		0.259
ENC002155		0.556			D0Y7PG		0.257
ENC002944		0.542			D0E9CD		0.255
ENC002653		0.536			D0V9EN		0.255

*Note: the compound similarity was calculated by RDKIT.