Natural Product: ENC002382

NPs Basic Information

Download MOL File
Name
2-(2-Acetyl-3-hydroxy-5-methoxyphenyl)acetic acid
Molecular Formula C11H12O5
IUPAC Name*
2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid
SMILES
CC(=O)C1=C(C=C(C=C1O)OC)CC(=O)O
InChI
InChI=1S/C11H12O5/c1-6(12)11-7(4-10(14)15)3-8(16-2)5-9(11)13/h3,5,13H,4H2,1-2H3,(H,14,15)
InChIKey
UYUOIPIOTPMHKV-UHFFFAOYSA-N
Synonyms
2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid; 19054-28-5; MLS000877037; SMR000440654; O-methylcurvulinic acid; MEGxm0_000054; CHEMBL1399010; ACon0_001031; ACon1_002394; BDBM82881; cid_16745395; DTXSID201245924; ZINC13660265; NCGC00169887-01; 2-Acetyl-3-hydroxy-5-methoxybenzeneacetic acid; 2-(2-acetyl-3-hydroxy-5-methoxy-phenyl)acetic acid; BRD-K18632160-001-01-9; 2-(2-ethanoyl-5-methoxy-3-oxidanyl-phenyl)ethanoic acid; 2-(2-Acetyl-3-hydroxy-5-methoxyphenyl)acetic acid, >=95% (LC/MS-UV); NCGC00169887-02!2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid
CAS 19054-28-5
PubChem CID 16745395
ChEMBL ID CHEMBL1399010
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 224.21 ALogp: 1.2
HBD: 2 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.76

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.089 MDCK Permeability: 0.00002180
Pgp-inhibitor: 0.002 Pgp-substrate: 0.024
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.066 Plasma Protein Binding (PPB): 88.01%
Volume Distribution (VD): 0.346 Fu: 9.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.36 CYP1A2-substrate: 0.472
CYP2C19-inhibitor: 0.046 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.063 CYP2C9-substrate: 0.882
CYP2D6-inhibitor: 0.043 CYP2D6-substrate: 0.279
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.116

ADMET: Excretion

Clearance (CL): 10.081 Half-life (T1/2): 0.879

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.145
Drug-inuced Liver Injury (DILI): 0.938 AMES Toxicity: 0.134
Rat Oral Acute Toxicity: 0.076 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.609 Carcinogencity: 0.036
Eye Corrosion: 0.406 Eye Irritation: 0.897
Respiratory Toxicity: 0.714
*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
ENC002370 0.688 D0R1RS 0.306
ENC000964 0.554 D02AQY 0.290
ENC000671 0.549 D0DJ1B 0.290
ENC003285 0.436 D0AN7B 0.286
ENC002518 0.418 D05CKR 0.286
ENC002047 0.414 D09BHB 0.270
ENC004131 0.411 D0U0OT 0.262
ENC002472 0.411 D0U1OM 0.260
ENC006045 0.409 D0J1VY 0.250
ENC004672 0.406 D02XJY 0.247
*Note: the compound similarity was calculated by RDKIT.