Natural Product: ENC002967

NPs Basic Information

Download MOL File
Name
Aniduquinolone B
Molecular Formula C26H31NO6
IUPAC Name*
(3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
SMILES
C[C@@]1(CC[C@@H](O1)C(C)(C)O)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@H]([C@@]3(C4=CC=CC=C4)O)OC)O
InChI
InChI=1S/C26H31NO6/c1-24(2,30)19-13-15-25(3,33-19)14-12-16-10-11-18-20(21(16)28)26(31,17-8-6-5-7-9-17)22(32-4)23(29)27-18/h5-12,14,19,22,28,30-31H,13,15H2,1-4H3,(H,27,29)/b14-12+/t19-,22-,25+,26+/m1/s1
InChIKey
CUQIZNHWRUCSHA-ZGJPEJMKSA-N
Synonyms
Aniduquinolone B; CHEMBL2431781
CAS NA
PubChem CID 72703461
ChEMBL ID CHEMBL2431781
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Quinolines and derivative
        • Subclass: Phenylquinolines
          • Direct Parent: Phenylquinolines

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: 453.5 ALogp: 2.1
HBD: 4 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 108.0 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.543

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.755 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.009 Pgp-substrate: 0.218
Human Intestinal Absorption (HIA): 0.028 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.829 Plasma Protein Binding (PPB): 93.85%
Volume Distribution (VD): 1.25 Fu: 3.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.698
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.876
CYP2C9-inhibitor: 0.081 CYP2C9-substrate: 0.3
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.124
CYP3A4-inhibitor: 0.103 CYP3A4-substrate: 0.908

ADMET: Excretion

Clearance (CL): 1.954 Half-life (T1/2): 0.302

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.659
Drug-inuced Liver Injury (DILI): 0.23 AMES Toxicity: 0.243
Rat Oral Acute Toxicity: 0.252 Maximum Recommended Daily Dose: 0.923
Skin Sensitization: 0.662 Carcinogencity: 0.122
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.071
*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
ENC002966 0.782 D09LDR 0.287
ENC002861 0.667 D0P3JU 0.275
ENC002968 0.552 D0E0OG 0.261
ENC002862 0.515 D0Z9NZ 0.259
ENC002969 0.485 D04UTT 0.252
ENC004649 0.437 D0L1WV 0.250
ENC002377 0.424 D0V9WF 0.248
ENC002863 0.355 D0QV5T 0.248
ENC002970 0.336 D0T5WK 0.248
ENC004519 0.319 D08CCE 0.248
*Note: the compound similarity was calculated by RDKIT.