Natural Product: ENC001384

NPs Basic Information

Download MOL File
Name
Hexahydropyridine, 1-methyl-4-[4,5-dihydroxyphenyl]-
Molecular Formula C12H17NO2
IUPAC Name*
4-(1-methylpiperidin-4-yl)benzene-1,2-diol
SMILES
CN1CCC(CC1)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C12H17NO2/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10/h2-3,8-9,14-15H,4-7H2,1H3
InChIKey
JKYGPAJMFOJYKA-UHFFFAOYSA-N
Synonyms
CHEMBL321432; 94427-47-1; 1,2-benzenediol,4-(1-methyl-4-piperidinyl)-; SCHEMBL8381137; BDBM50025880; ZINC26943585; 4-(1-Methyl-4-piperidinyl)-1,2-benzenediol #; 4-(1-Methyl-piperidin-4-yl)-benzene-1,2-diol; Hexahydropyridine, 1-methyl-4-[4,5-dihydroxyphenyl]-
CAS NA
PubChem CID 610035
ChEMBL ID CHEMBL321432
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Piperidines
        • Subclass: Phenylpiperidines
          • Direct Parent: Phenylpiperidines

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: 207.27 ALogp: 1.6
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 43.7 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.695

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.593 MDCK Permeability: 0.00000811
Pgp-inhibitor: 0.001 Pgp-substrate: 0.972
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.947
30% Bioavailability (F30%): 0.808

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.98 Plasma Protein Binding (PPB): 34.25%
Volume Distribution (VD): 1.863 Fu: 60.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.044 CYP1A2-substrate: 0.829
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.725
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.283
CYP2D6-inhibitor: 0.158 CYP2D6-substrate: 0.901
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.311

ADMET: Excretion

Clearance (CL): 18.078 Half-life (T1/2): 0.797

ADMET: Toxicity

hERG Blockers: 0.115 Human Hepatotoxicity (H-HT): 0.25
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.254
Rat Oral Acute Toxicity: 0.697 Maximum Recommended Daily Dose: 0.824
Skin Sensitization: 0.95 Carcinogencity: 0.143
Eye Corrosion: 0.066 Eye Irritation: 0.062
Respiratory Toxicity: 0.928
*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
ENC000329 0.404 D0T3KI 0.354
ENC000002 0.340 D0T7OW 0.333
ENC000895 0.333 D04PHC 0.328
ENC002095 0.328 D07MOX 0.321
ENC000035 0.321 D0BA6T 0.306
ENC001440 0.305 D0V9EN 0.305
ENC000699 0.299 D0I8FI 0.302
ENC000320 0.299 D0U0OT 0.302
ENC001068 0.299 D03XES 0.300
ENC000127 0.295 D08HVR 0.295
*Note: the compound similarity was calculated by RDKIT.