Natural Product: ENC003483

NPs Basic Information

Download MOL File
Name
2-(D-alanylamino)-N-[(1S)-1-hydroxy-3-mercaptopropyl]benzamide
Molecular Formula C13H19N3O3S
IUPAC Name*
2-[[(2R)-2-aminopropanoyl]amino]-N-[(1S)-1-hydroxy-3-sulfanylpropyl]benzamide
SMILES
C[C@H](C(=O)NC1=CC=CC=C1C(=O)N[C@H](CCS)O)N
InChI
InChI=1S/C13H19N3O3S/c1-8(14)12(18)15-10-5-3-2-4-9(10)13(19)16-11(17)6-7-20/h2-5,8,11,17,20H,6-7,14H2,1H3,(H,15,18)(H,16,19)/t8-,11+/m1/s1
InChIKey
DQGIXJCPVVNGMY-KCJUWKMLSA-N
Synonyms
fusarithioamide A; CHEMBL4576097; CHEBI:141359; 2-(D-alanylamino)-N-[(1S)-1-hydroxy-3-mercaptopropyl]benzamide; 2-(D-alanylamino)-N-[(1S)-1-hydroxy-3-sulfanylpropyl]benzamide
CAS NA
PubChem CID 134692099
ChEMBL ID CHEMBL4576097
*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: Acylaminobenzoic acid and

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: 297.38 ALogp: 0.5
HBD: 5 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 105.0 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.394

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.879 MDCK Permeability: 0.00000761
Pgp-inhibitor: 0.002 Pgp-substrate: 0.064
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.112
30% Bioavailability (F30%): 0.914

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.418 Plasma Protein Binding (PPB): 61.08%
Volume Distribution (VD): 0.842 Fu: 59.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.028 CYP1A2-substrate: 0.058
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.055 CYP2C9-substrate: 0.058
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.2
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.122

ADMET: Excretion

Clearance (CL): 7.189 Half-life (T1/2): 0.801

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.128
Drug-inuced Liver Injury (DILI): 0.392 AMES Toxicity: 0.116
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.318 Carcinogencity: 0.053
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.548
*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
ENC003916 0.375 D06LYG 0.380
ENC000684 0.373 D0RA5Q 0.361
ENC001904 0.364 D0G2MH 0.329
ENC004239 0.358 D0GY5Z 0.328
ENC001804 0.338 D00DEF 0.321
ENC005325 0.329 D01PJR 0.319
ENC000073 0.328 D05OFX 0.316
ENC000301 0.324 D07WXE 0.296
ENC000055 0.323 D0SH3I 0.294
ENC000717 0.319 D0A8XN 0.287
*Note: the compound similarity was calculated by RDKIT.