Natural Product: ENC003600

NPs Basic Information

Download MOL File
Name
N-[[(2S,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]methyl]acetamide
Molecular Formula C16H21N3O3S
IUPAC Name*
N-[[(2S,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]methyl]acetamide
SMILES
CC(=O)NC[C@@H]1CS[C@H](N1C)[C@H]2COC(=N2)C3=CC=CC=C3O
InChI
InChI=1S/C16H21N3O3S/c1-10(20)17-7-11-9-23-16(19(11)2)13-8-22-15(18-13)12-5-3-4-6-14(12)21/h3-6,11,13,16,21H,7-9H2,1-2H3,(H,17,20)/t11-,13-,16+/m1/s1
InChIKey
BPJOIYDCSWLARY-KFNAQCHYSA-N
Synonyms
Spoxazomicin B
CAS NA
PubChem CID 139583862
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: 1-hydroxy-4-unsubstituted
          • Direct Parent: 1-hydroxy-4-unsubstituted

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: 335.4 ALogp: 1.1
HBD: 2 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 99.5 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.872

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.53 MDCK Permeability: 0.00000673
Pgp-inhibitor: 0.008 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.136 20% Bioavailability (F20%): 0.198
30% Bioavailability (F30%): 0.052

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.187 Plasma Protein Binding (PPB): 24.05%
Volume Distribution (VD): 1.357 Fu: 69.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.618 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.139 CYP2C19-substrate: 0.734
CYP2C9-inhibitor: 0.054 CYP2C9-substrate: 0.244
CYP2D6-inhibitor: 0.555 CYP2D6-substrate: 0.382
CYP3A4-inhibitor: 0.043 CYP3A4-substrate: 0.242

ADMET: Excretion

Clearance (CL): 4.892 Half-life (T1/2): 0.686

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.842
Drug-inuced Liver Injury (DILI): 0.861 AMES Toxicity: 0.071
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.416
Skin Sensitization: 0.371 Carcinogencity: 0.066
Eye Corrosion: 0.003 Eye Irritation: 0.028
Respiratory Toxicity: 0.76
*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
ENC003658 1.000 D0J5KF 0.272
ENC003599 1.000 D0G7FJ 0.267
ENC004727 0.661 D04KTZ 0.263
ENC002684 0.661 D07HBX 0.260
ENC003786 0.587 D0R1BD 0.255
ENC004726 0.515 D0RD5W 0.250
ENC004724 0.515 D05ZJG 0.250
ENC004547 0.511 D09CPR 0.248
ENC004723 0.493 D0Z5EM 0.248
ENC004545 0.471 D0K0KH 0.248
*Note: the compound similarity was calculated by RDKIT.