Natural Product: ENC002370

NPs Basic Information

Download MOL File
Name
2-(2-Acetyl-3,5-dihydroxyphenyl)acetic acid
Molecular Formula C10H10O5
IUPAC Name*
2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid
SMILES
CC(=O)C1=C(C=C(C=C1O)O)CC(=O)O
InChI
InChI=1S/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15)
InChIKey
JAHPPWGWEUVLMS-UHFFFAOYSA-N
Synonyms
Curvulinic acid; 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid; 19053-94-2; MLS000876985; 2-Acetyl-3,5-dihydroxyphenylacetic acid; SMR000440630; MEGxm0_000053; CHEMBL1609014; ACon1_002337; BDBM52758; CHEBI:183480; cid_16196973; HMS2271A04; HY-N10260; ZINC13306196; Curvulinic acid, >=95% (LC/MS-UV); NCGC00169941-01; 2-acetyl-3,5-dihydroxyphenyl acetic acid; CS-0182590; 2-(2-acetyl-3,5-dihydroxy-phenyl)acetic acid; 2-[2-ethanoyl-3,5-bis(oxidanyl)phenyl]ethanoic acid; BRD-K29161102-001-01-7
CAS NA
PubChem CID 16196973
ChEMBL ID CHEMBL1609014
*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: 210.18 ALogp: 0.9
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 94.8 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.654

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.389 MDCK Permeability: 0.00001010
Pgp-inhibitor: 0.001 Pgp-substrate: 0.051
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.183
30% Bioavailability (F30%): 0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.069 Plasma Protein Binding (PPB): 74.41%
Volume Distribution (VD): 0.395 Fu: 25.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.269 CYP1A2-substrate: 0.08
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.077 CYP2C9-substrate: 0.839
CYP2D6-inhibitor: 0.049 CYP2D6-substrate: 0.177
CYP3A4-inhibitor: 0.057 CYP3A4-substrate: 0.077

ADMET: Excretion

Clearance (CL): 11.5 Half-life (T1/2): 0.943

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.124
Drug-inuced Liver Injury (DILI): 0.928 AMES Toxicity: 0.202
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.778 Carcinogencity: 0.034
Eye Corrosion: 0.736 Eye Irritation: 0.935
Respiratory Toxicity: 0.438
*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
ENC004779 0.688 D02AQY 0.305
ENC002382 0.688 D0BA6T 0.300
ENC000964 0.680 D08HVR 0.288
ENC002047 0.574 D07EXH 0.286
ENC004672 0.554 D0P7JZ 0.286
ENC000674 0.522 D0V9EN 0.276
ENC002935 0.446 D0U1OM 0.270
ENC002685 0.443 D00KRE 0.269
ENC002155 0.435 D09BHB 0.264
ENC000729 0.431 D0J1VY 0.260
*Note: the compound similarity was calculated by RDKIT.