Natural Product: ENC003324

NPs Basic Information

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Name
(4S)-3-Oxo-4-benzyl-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
Molecular Formula C15H13NO3
IUPAC Name*
(4S)-4-benzyl-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
SMILES
C1C2=CC=C(N2[C@H](C(=O)O1)CC3=CC=CC=C3)C=O
InChI
InChI=1S/C15H13NO3/c17-9-12-6-7-13-10-19-15(18)14(16(12)13)8-11-4-2-1-3-5-11/h1-7,9,14H,8,10H2/t14-/m0/s1
InChIKey
UMCJKAAHDXLKRZ-AWEZNQCLSA-N
Synonyms
(4S)-3-Oxo-4-benzyl-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde; (S)-4-benzyl-3-oxo-3,4-dihydro-1H-pyrrolo[2,1-c] [1,4]oxazine-6-carbaldehyde
CAS NA
PubChem CID 122389043
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 acid esters

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: 255.27 ALogp: 2.1
HBD: 0 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 48.3 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.626

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.661 MDCK Permeability: 0.00003120
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.673 Plasma Protein Binding (PPB): 65.33%
Volume Distribution (VD): 1.188 Fu: 35.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.914 CYP1A2-substrate: 0.085
CYP2C19-inhibitor: 0.948 CYP2C19-substrate: 0.158
CYP2C9-inhibitor: 0.764 CYP2C9-substrate: 0.547
CYP2D6-inhibitor: 0.062 CYP2D6-substrate: 0.356
CYP3A4-inhibitor: 0.197 CYP3A4-substrate: 0.615

ADMET: Excretion

Clearance (CL): 12.027 Half-life (T1/2): 0.673

ADMET: Toxicity

hERG Blockers: 0.072 Human Hepatotoxicity (H-HT): 0.167
Drug-inuced Liver Injury (DILI): 0.922 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.677
Skin Sensitization: 0.14 Carcinogencity: 0.348
Eye Corrosion: 0.004 Eye Irritation: 0.221
Respiratory Toxicity: 0.15
*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
ENC003437 0.523 D0H6TP 0.320
ENC002563 0.420 D02WCI 0.319
ENC001970 0.408 D08FTG 0.316
ENC004822 0.408 D05VLS 0.315
ENC004861 0.397 D0B1FE 0.308
ENC002940 0.393 D0G1VX 0.308
ENC003272 0.393 D06BYV 0.306
ENC003593 0.382 D0I0DL 0.305
ENC001910 0.380 D05OIS 0.300
ENC004648 0.378 D0QL3P 0.298
*Note: the compound similarity was calculated by RDKIT.