Natural Product: ENC000729

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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.