Natural Product: ENC000035

NPs Basic Information

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Name
3,4-Dihydroxyphenylacetic acid
Molecular Formula C8H8O4
IUPAC Name*
2-(3,4-dihydroxyphenyl)acetic acid
SMILES
C1=CC(=C(C=C1CC(=O)O)O)O
InChI
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey
CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Synonyms
3,4-Dihydroxyphenylacetic acid; 102-32-9; Dopac; 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID; Homoprotocatechuic acid; Dopacetic acid; 3,4-Dihydroxybenzeneacetic acid; Benzeneacetic acid, 3,4-dihydroxy-; Dihydroxyphenylacetic acid; (3,4-DIHYDROXYPHENYL)ACETIC ACID; Homoprotocatechuate; Acetic acid, (3,4-dihydroxyphenyl)-; 3,4-Dihydroxy-phenylacetic acid; 3,4-dihydroxyphenylacetate; BA 2773; 3,4-DIHYDROXYPHENYLACETICACID; MFCD00004338; Lopac-D-9128; KEX5N0R4N5; 3,4-DHPOP; MLS001056737; 3,4-dihydroxyphenyl acetic acid; CHEBI:41941; NSC-73191; 3,4-DIHYDROXYPHENYLCAETIC ACID; SMR000326727; 4-Carboxymethylcatechol; DHY; 3,4-Dihydroxyphenylacetate, XV; 2-(3,4-dihydroxyphenyl)acetate; CCRIS 3765; Catechol-4-acetic Acid; EINECS 203-024-1; NSC 73191; UNII-KEX5N0R4N5; BRN 2211017; Dopacetate; AI3-52339; 3pcn; Dihydroxyphenylacetate; 1ai4; cid_547; 4-Carboxymethylpyrocatechol; bmse000329; Pyrocatechol-4-acetic Acid; 3,4-Dihydroxybenzeneacetate; CHEMBL1284; NCIOpen2_000518; Lopac0_000414; SCHEMBL36348; Benzeneacetic acid,4-dihydroxy-; DTXSID9074430; Acetic acid,4-dihydroxyphenyl)-; BDBM52946; HMDB01336; 3,4-dihydroxy-Benzeneacetic acid; 3,4-dihydroxyl phenylacetic acid; HMS2233I20; HMS3261C10; HMS3373A01; KUC106695N; KUC106697N; ZINC388555; (3,4-dihydroxyphenyl)-Acetic acid; NSC73191; Tox21_500414; s5639; 3,4-Dihydroxyphenylacetic acid, 98%; AKOS015890264; AC-5292; CCG-204506; CS-W001080; DB01702; Dopac/(3,4-dihydroxyphenyl)-aceticaci; HY-W001080; LP00414; RS-1018; SDCCGSBI-0050399.P002; Acetic acid, (3,4-dihydroxyphenyl)-,; NCGC00015381-01; NCGC00015381-02; NCGC00015381-03; NCGC00015381-04; NCGC00015381-05; NCGC00015381-06; NCGC00093838-01; NCGC00093838-02; NCGC00093838-03; NCGC00261099-01; HAA; KSC-11-207-5; KSC-11-207-8; SY015718; 2-[3,4-bis(oxidanyl)phenyl]ethanoic acid; AM20020093; D1283; EU-0100414; FT-0614331; 3,4-Dihydroxyphenylacetic Acid-[13C,18O2]; C01161; D 9128; EN300-111909; A800559; SR-01000075841; 3,4-Dihydroxyphenylacetic acid, analytical standard; J-000672; Q4634071; SR-01000075841-1; Z1255438427; 47115C80-8C82-419A-BC51-B10A2CB7FE8F
CAS 102-32-9
PubChem CID 547
ChEMBL ID CHEMBL1284
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Benzenediols
          • Direct Parent: Catechols

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: 168.15 ALogp: 0.5
HBD: 3 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.578

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.317 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.041 20% Bioavailability (F20%): 0.573
30% Bioavailability (F30%): 0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.071 Plasma Protein Binding (PPB): 58.46%
Volume Distribution (VD): 0.337 Fu: 33.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.084
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.052 CYP2C9-substrate: 0.853
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.235
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.073

ADMET: Excretion

Clearance (CL): 17.407 Half-life (T1/2): 0.94

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.2
Drug-inuced Liver Injury (DILI): 0.836 AMES Toxicity: 0.638
Rat Oral Acute Toxicity: 0.103 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.801 Carcinogencity: 0.17
Eye Corrosion: 0.903 Eye Irritation: 0.964
Respiratory Toxicity: 0.1
*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.