Natural Product: ENC000888

NPs Basic Information

Download MOL File
Name
Metacytofilin
Molecular Formula C16H22N2O4
IUPAC Name*
(3R,6R)-3-benzyl-3-hydroxy-6-(methylamino)-6-(2-methylpropyl)morpholine-2,5-dione
SMILES
CC(C)C[C@@]1(C(=O)N[C@](C(=O)O1)(CC2=CC=CC=C2)O)NC
InChI
InChI=1S/C16H22N2O4/c1-11(2)9-16(17-3)13(19)18-15(21,14(20)22-16)10-12-7-5-4-6-8-12/h4-8,11,17,21H,9-10H2,1-3H3,(H,18,19)/t15-,16-/m1/s1
InChIKey
DPVKIQKSCWSCBE-HZPDHXFCSA-N
Synonyms
Metacytofilin; 145398-57-8; (3R,6R)-3-benzyl-3-hydroxy-6-(methylamino)-6-(2-methylpropyl)morpholine-2,5-dione; trans-3-Hydroxy-6-(methylamino)-6-(2-methylpropyl)-3-(phenylmethyl)-2,5-morpholinedione; DTXSID90932583; 2,5-Morpholinedione, 3-hydroxy-6-(methylamino)-6-(2-methylpropyl)-3-(phenylmethyl)-, trans-; 3-alpha-hydroxy-6beta-methylamino-6alpha-(2-methylpropyl)-3beta-phenylmethyl-4H-2,3,5,6-tetrahydro-1,4-oxazine-2,5-dione; 3-Benzyl-3,5-dihydroxy-6-(methylamino)-6-(2-methylpropyl)-3,6-dihydro-2H-1,4-oxazin-2-one
CAS 145398-57-8
PubChem CID 132718
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: Cyclic peptides

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: 306.36 ALogp: 1.7
HBD: 3 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 87.7 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.705

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.011 MDCK Permeability: 0.00007860
Pgp-inhibitor: 0.024 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.032 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.961 Plasma Protein Binding (PPB): 72.98%
Volume Distribution (VD): 2.262 Fu: 40.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.056 CYP1A2-substrate: 0.208
CYP2C19-inhibitor: 0.092 CYP2C19-substrate: 0.834
CYP2C9-inhibitor: 0.075 CYP2C9-substrate: 0.334
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.184
CYP3A4-inhibitor: 0.155 CYP3A4-substrate: 0.913

ADMET: Excretion

Clearance (CL): 8.303 Half-life (T1/2): 0.765

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.164
Drug-inuced Liver Injury (DILI): 0.227 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.932
Skin Sensitization: 0.19 Carcinogencity: 0.009
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.052
*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
ENC001909 0.395 D0P6UB 0.358
ENC001970 0.383 D07RGW 0.333
ENC004822 0.383 D0G1OZ 0.329
ENC002255 0.375 D0RA5Q 0.322
ENC004869 0.340 D0T3LF 0.313
ENC000214 0.333 D05BMG 0.313
ENC002130 0.333 D08UMH 0.313
ENC003270 0.322 D0U5RT 0.313
ENC001904 0.321 D0Z9NZ 0.313
ENC002521 0.321 D0Y7RW 0.305
*Note: the compound similarity was calculated by RDKIT.