Natural Product: ENC000097

NPs Basic Information

Download MOL File
Name
2,5-Dihydroxybenzoic acid
Molecular Formula C7H6O4
IUPAC Name*
2,5-dihydroxybenzoic acid
SMILES
C1=CC(=C(C=C1O)C(=O)O)O
InChI
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
InChIKey
WXTMDXOMEHJXQO-UHFFFAOYSA-N
Synonyms
2,5-DIHYDROXYBENZOIC ACID; gentisic acid; 490-79-9; Benzoic acid, 2,5-dihydroxy-; Hydroquinonecarboxylic acid; 5-Hydroxysalicylic acid; Gentisate; Gensigen; Gensigon; 2,5-Dioxybenzoic acid; 2,5-Dhba; Gentisinic acid; Salicylic acid, 5-hydroxy-; Carboxyhydroquinone; Kyselina gentisinova; Gentisic acid [INN]; Gentisinate; NSC 27224; Kyselina 2,5-dihydroxybenzoova; BENZOIC ACID,2,5-DIHYDROXY; MFCD00002460; 3,6-dihydroxybenzoic acid; CHEMBL1461; VP36V95O3T; CHEBI:17189; Gentinatre; Gentalpin; Gentasol; Gentidol; Gentisan; Gentisod; Legential; Nagentis; Casate; Gabail; Nagent; Casate sodium; NSC-27224; Gensalate sodium; Sodium-Gent; WLN: QVR BQ EQ; GENTISATE SODIUM; Acido gentisico; Acide gentisique; Acidum gentisicum; Kyselina gentisinova [Czech]; NSC8512; Acide gentisique [INN-French]; Acido gentisico [INN-Spanish]; Acidum gentisicum [INN-Latin]; EINECS 207-718-5; Acido 2,5-diidrossibenzoico [Italian]; 2,5-Dihydroxy benzoic acid; BRN 2209119; gentisicacid; Kyselina 2,5-dihydroxybenzoova [Czech]; Acido 2,5-diidrossibenzoico; UNII-VP36V95O3T; AI3-60431; Dihydroxybenzoicacid; GTQ; 2,5-Dioxybenzoate; GENOP; 5-hydroxy-Salicylate; 3,6-Dihydroxybenzoate; Spectrum_001241; 2,5dihydroxybenzoic acid; 5-hydroxy-Salicylic acid; Spectrum2_000773; Spectrum3_001326; Spectrum4_001821; Spectrum5_000581; 2,5,dihydroxybenzoic acid; bmse000326; GENTISIC ACID [II]; GENTISIC ACID [MI]; SCHEMBL3690; 2,5-dihydroxy-benzoic acid; 2,5-Dihydroxybenzoate, VI; NCIOpen2_000913; Oprea1_039290; BSPBio_003051; KBioGR_002487; KBioSS_001721; 4-10-00-01441 (Beilstein Handbook Reference); MLS002207134; DivK1c_000538; SPBio_000846; ZINC1507; GENTISIC ACID [WHO-DD]; DTXSID4060078; HMS501K20; KBio1_000538; KBio2_001721; KBio2_004289; KBio2_006857; KBio3_002271; NINDS_000538; 2,5-Dihydroxybenzoic acid, 98%; AMY18270; NSC27224; NSC49098; BBL013232; BDBM50335808; CCG-40154; CK2181; NSC-49098; s3799; STK426343; AKOS003267857; CS-W001179; HY-W001179; PS-6232; IDI1_000538; NCGC00178325-01; 2,5-DIHYDROXYBENZOIC ACID [INCI]; AC-23625; SMR000393742; SY014321; gentisic acid (2,5-dihydroxybenzoic acid); DB-051598; MESALAZINE IMPURITY G [EP IMPURITY]; D0569; D2933; FT-0610382; FT-0667079; EN300-81715; 2,5-Dihydroxybenzoic acid, analytical standard; C00628; AE-562/40605400; Q417831; Resorcyllic acid, alphaodium 2,5-dihydroxybenzoate; W-106033; 26A2CD0F-7EBD-431F-8BDA-168766205AE1; Z275164274; 2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >99.0% (HPLC); 2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >=99.5% (HPLC), Ultra pure
CAS 490-79-9
PubChem CID 3469
ChEMBL ID CHEMBL1461
*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: Hydroxybenzoic acid deriv

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: 154.12 ALogp: 1.6
HBD: 3 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.418 MDCK Permeability: 0.00000536
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.301
30% Bioavailability (F30%): 0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.164 Plasma Protein Binding (PPB): 52.25%
Volume Distribution (VD): 0.36 Fu: 42.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.083
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.046
CYP2C9-inhibitor: 0.149 CYP2C9-substrate: 0.215
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.144
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.042

ADMET: Excretion

Clearance (CL): 11.533 Half-life (T1/2): 0.941

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.581
Drug-inuced Liver Injury (DILI): 0.821 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.234 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.331 Carcinogencity: 0.046
Eye Corrosion: 0.079 Eye Irritation: 0.968
Respiratory Toxicity: 0.699
*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
ENC000069 0.758 D0C4YC 0.657
ENC000344 0.706 D01WJL 0.526
ENC000103 0.657 D07HBX 0.514
ENC002464 0.610 D0V9EN 0.455
ENC002913 0.600 D08HVR 0.435
ENC000002 0.568 D08LFZ 0.418
ENC003828 0.533 D0BA6T 0.417
ENC000696 0.514 D0I3RO 0.417
ENC000985 0.514 D0P7JZ 0.392
ENC000035 0.488 D00KRE 0.391
*Note: the compound similarity was calculated by RDKIT.