Natural Product: ENC002966

NPs Basic Information

Download MOL File
Name
Aniduquinolone A
Molecular Formula C26H29NO5
IUPAC Name*
(3S,4S)-4,5-dihydroxy-3-methoxy-6-[(E)-2-[(2R,5R)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]ethenyl]-4-phenyl-1,3-dihydroquinolin-2-one
SMILES
CC(=C)[C@H]1CC[C@](O1)(C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@H]([C@@]3(C4=CC=CC=C4)O)OC)O
InChI
InChI=1S/C26H29NO5/c1-16(2)20-13-15-25(3,32-20)14-12-17-10-11-19-21(22(17)28)26(30,18-8-6-5-7-9-18)23(31-4)24(29)27-19/h5-12,14,20,23,28,30H,1,13,15H2,2-4H3,(H,27,29)/b14-12+/t20-,23-,25+,26+/m1/s1
InChIKey
MXZQODLZZPOLIG-PECOPZJOSA-N
Synonyms
Aniduquinolone A; CHEMBL2431780
CAS NA
PubChem CID 72703460
ChEMBL ID CHEMBL2431780
*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: 435.5 ALogp: 3.4
HBD: 3 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 88.0 Aromatic Rings: 4
Heavy Atoms: 32 QED Weighted: 0.592

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.726 MDCK Permeability: 0.00001820
Pgp-inhibitor: 0.243 Pgp-substrate: 0.033
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.486 Plasma Protein Binding (PPB): 95.18%
Volume Distribution (VD): 1.116 Fu: 2.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.056 CYP1A2-substrate: 0.914
CYP2C19-inhibitor: 0.133 CYP2C19-substrate: 0.884
CYP2C9-inhibitor: 0.178 CYP2C9-substrate: 0.375
CYP2D6-inhibitor: 0.041 CYP2D6-substrate: 0.201
CYP3A4-inhibitor: 0.264 CYP3A4-substrate: 0.91

ADMET: Excretion

Clearance (CL): 1.751 Half-life (T1/2): 0.183

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.907
Drug-inuced Liver Injury (DILI): 0.268 AMES Toxicity: 0.134
Rat Oral Acute Toxicity: 0.404 Maximum Recommended Daily Dose: 0.935
Skin Sensitization: 0.802 Carcinogencity: 0.358
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.858
*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
ENC002967 0.782 D09LDR 0.292
ENC002861 0.679 D0P3JU 0.291
ENC002968 0.594 D0E0OG 0.265
ENC002862 0.526 D0Z9NZ 0.264
ENC002969 0.495 D0E3OF 0.262
ENC004649 0.446 D0L1WV 0.255
ENC002377 0.443 D0E4DW 0.252
ENC002863 0.362 D0T5WK 0.252
ENC002970 0.330 D0QV5T 0.252
ENC004517 0.325 D08CCE 0.252
*Note: the compound similarity was calculated by RDKIT.