Natural Product: ENC001970

NPs Basic Information

Download MOL File
Name
Bassiatin
Molecular Formula C15H19NO3
IUPAC Name*
(3S,6R)-3-benzyl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
SMILES
CC(C)[C@@H]1C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C
InChI
InChI=1S/C15H19NO3/c1-10(2)13-14(17)16(3)12(15(18)19-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13+/m0/s1
InChIKey
YOKBTBNVNCFOBF-QWHCGFSZSA-N
Synonyms
Bassiatin; (3S,6R)-3-benzyl-6-isopropyl-4-methyl-2,5-morpholinedione; (3S,6R)-3-benzyl-4-methyl-6-(propan-2-yl)morpholine-2,5-dione; (3S,6R)-4-methyl-6-(1-methylethyl)-3-(phenylmethyl)-2,5-morpholinedione; (3S,6R)-4-methyl-6-(1-methylethyl)-3-phenylmethyl-1,4-perhydrooxazine-2,5-dione; CHEBI:65465; AT25355; Q27133907; (3S,6R)-3-benzyl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
CAS NA
PubChem CID 10038289
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: 261.32 ALogp: 2.8
HBD: 0 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 46.6 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.784

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.571 MDCK Permeability: 0.00006760
Pgp-inhibitor: 0.036 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.942 Plasma Protein Binding (PPB): 61.52%
Volume Distribution (VD): 0.934 Fu: 36.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.083 CYP1A2-substrate: 0.133
CYP2C19-inhibitor: 0.261 CYP2C19-substrate: 0.902
CYP2C9-inhibitor: 0.117 CYP2C9-substrate: 0.433
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.356
CYP3A4-inhibitor: 0.108 CYP3A4-substrate: 0.642

ADMET: Excretion

Clearance (CL): 7.035 Half-life (T1/2): 0.475

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.76
Drug-inuced Liver Injury (DILI): 0.951 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.098 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.082 Carcinogencity: 0.054
Eye Corrosion: 0.004 Eye Irritation: 0.022
Respiratory Toxicity: 0.034
*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
ENC004822 1.000 D06BYV 0.379
ENC002255 0.500 D05EPM 0.362
ENC001909 0.458 D06IXT 0.361
ENC004861 0.438 D0P6UB 0.361
ENC003593 0.429 D05BMG 0.356
ENC002563 0.418 D0T3LF 0.356
ENC005470 0.415 D07RGW 0.352
ENC003324 0.408 D08EOD 0.348
ENC004609 0.407 D08UMH 0.329
ENC005484 0.405 D0G1OZ 0.328
*Note: the compound similarity was calculated by RDKIT.