Natural Product: ENC001049

NPs Basic Information

Download MOL File
Name
3-Hydroxybenzamide
Molecular Formula C7H7NO2
IUPAC Name*
3-hydroxybenzamide
SMILES
C1=CC(=CC(=C1)O)C(=O)N
InChI
InChI=1S/C7H7NO2/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10)
InChIKey
NGMMGKYJUWYIIG-UHFFFAOYSA-N
Synonyms
3-hydroxybenzamide; 618-49-5; benzamide, 3-hydroxy-; 3-Hydroxy-benzamide; 3-hydroxybenzenecarboxamide; CHEMBL419424; NSC-379289; m-hydroxybenzamide; NSC379289; 3-OXIDANYLBENZAMIDE; 75X4NC5TNX; Oprea1_435073; SCHEMBL161861; 3-Hydroxybenzamide, AldrichCPR; DTXSID90321635; ZINC1590754; 3-HYDROXY-BENZOIC ACID,AMIDE; BDBM50068769; MFCD00017572; AKOS000207073; MB00281; SR-4267; NCGC00323509-01; SY004825; DB-008311; CS-0149666; FT-0600531; H1643; EN300-36686; C75901; AB01155218-03; A833450; AE-562/40219001; Z33546460
CAS 618-49-5
PubChem CID 342403
ChEMBL ID CHEMBL419424
*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: Benzamides

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: 137.14 ALogp: 0.4
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 63.3 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.622 MDCK Permeability: 0.00001470
Pgp-inhibitor: 0 Pgp-substrate: 0.99
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.959

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.919 Plasma Protein Binding (PPB): 47.73%
Volume Distribution (VD): 1.027 Fu: 67.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.461 CYP1A2-substrate: 0.31
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.025 CYP2C9-substrate: 0.537
CYP2D6-inhibitor: 0.08 CYP2D6-substrate: 0.389
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.154

ADMET: Excretion

Clearance (CL): 13.151 Half-life (T1/2): 0.575

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.089
Drug-inuced Liver Injury (DILI): 0.402 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.056 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.207 Carcinogencity: 0.069
Eye Corrosion: 0.014 Eye Irritation: 0.979
Respiratory Toxicity: 0.042
*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
ENC000665 0.543 D04EYC 0.405
ENC000076 0.486 D0S5LH 0.372
ENC001055 0.475 D0O6IU 0.364
ENC001056 0.475 D07HBX 0.350
ENC000108 0.459 D06NVJ 0.333
ENC000048 0.444 D0X9RY 0.333
ENC000003 0.444 D01WJL 0.333
ENC003374 0.432 D0C4YC 0.333
ENC002426 0.432 D0U5QK 0.326
ENC000756 0.410 D0S2BT 0.326
*Note: the compound similarity was calculated by RDKIT.