Natural Product: ENC002632

NPs Basic Information

Download MOL File
Name
[(2R,3R,4S,5S)-4-acetyloxy-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-(hydroxymethyl)oxolan-3-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
Molecular Formula C21H24N2O10
IUPAC Name*
[(2R,3R,4S,5S)-4-acetyloxy-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-(hydroxymethyl)oxolan-3-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
SMILES
CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2OC(=O)C)CN3C=CC(=O)NC3=O)CO)O)OC
InChI
InChI=1S/C21H24N2O10/c1-10-6-12(30-3)7-13(26)17(10)20(28)33-19-15(9-24)32-14(18(19)31-11(2)25)8-23-5-4-16(27)22-21(23)29/h4-7,14-15,18-19,24,26H,8-9H2,1-3H3,(H,22,27,29)/t14-,15+,18-,19+/m0/s1
InChIKey
MMBHEUBJQPGITA-QGWWYQLQSA-N
Synonyms
CHEMBL251438
CAS NA
PubChem CID 44445676
ChEMBL ID CHEMBL251438
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: C-glycosyl compounds

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: 464.4 ALogp: 0.4
HBD: 3 HBA: 10
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 161.0 Aromatic Rings: 3
Heavy Atoms: 33 QED Weighted: 0.472

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.126 MDCK Permeability: 0.00003710
Pgp-inhibitor: 0.012 Pgp-substrate: 0.017
Human Intestinal Absorption (HIA): 0.975 20% Bioavailability (F20%): 0.422
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.46 Plasma Protein Binding (PPB): 36.93%
Volume Distribution (VD): 0.339 Fu: 48.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.055 CYP1A2-substrate: 0.087
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.179
CYP2D6-inhibitor: 0.449 CYP2D6-substrate: 0.134
CYP3A4-inhibitor: 0.202 CYP3A4-substrate: 0.134

ADMET: Excretion

Clearance (CL): 8.228 Half-life (T1/2): 0.893

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.942
Drug-inuced Liver Injury (DILI): 0.985 AMES Toxicity: 0.142
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.045 Carcinogencity: 0.307
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.04
*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
ENC005638 0.537 D0OL7F 0.416
ENC005639 0.537 D09SIK 0.356
ENC002576 0.536 D0Y7DP 0.295
ENC003691 0.372 D0J5TS 0.277
ENC005169 0.366 D0D4YZ 0.270
ENC002972 0.348 D0H0SJ 0.264
ENC002973 0.342 D0CL9S 0.248
ENC003952 0.333 D0Q0PR 0.244
ENC003805 0.325 D0Z4PE 0.243
ENC003610 0.325 D0OB1J 0.239
*Note: the compound similarity was calculated by RDKIT.