Natural Product: ENC003512

NPs Basic Information

Download MOL File
Name
2-[2-(2-Hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
Molecular Formula C14H16N2O3S2
IUPAC Name*
2-[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
SMILES
CN1C(CSC1C2CSC(=N2)C3=CC=CC=C3O)C(=O)O
InChI
InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)
InChIKey
NYBZAGXTZXPYND-UHFFFAOYSA-N
Synonyms
Pyochelin; 2-(2-o-hydroxyphenyl-2-thiazolin-4-yl)-3-methylthiazolidine-4-carboxylic acid
CAS NA
PubChem CID 135583337
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 324.4 ALogp: -0.3
HBD: 2 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 124.0 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.889

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.152 MDCK Permeability: 0.00000391
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.405 Plasma Protein Binding (PPB): 51.42%
Volume Distribution (VD): 1.413 Fu: 55.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.223 CYP1A2-substrate: 0.173
CYP2C19-inhibitor: 0.038 CYP2C19-substrate: 0.306
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.609
CYP2D6-inhibitor: 0.059 CYP2D6-substrate: 0.27
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.097

ADMET: Excretion

Clearance (CL): 7.588 Half-life (T1/2): 0.791

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.228
Drug-inuced Liver Injury (DILI): 0.971 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.033 Maximum Recommended Daily Dose: 0.837
Skin Sensitization: 0.117 Carcinogencity: 0.346
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.344
*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
ENC003518 0.494 D07HBX 0.323
ENC003600 0.494 D0F5ZM 0.278
ENC003520 0.365 D04KTZ 0.266
ENC003519 0.338 D0K0KH 0.263
ENC001378 0.338 D0J5KF 0.263
ENC000409 0.309 D0Z5EM 0.263
ENC001547 0.296 D06VFO 0.260
ENC000104 0.290 D0G7FJ 0.258
ENC004704 0.288 D0R1BD 0.258
ENC000108 0.284 D0D9JW 0.256
*Note: the compound similarity was calculated by RDKIT.