Natural Product: ENC000829

NPs Basic Information

Download MOL File
Name
Melicopicine
Molecular Formula C18H19NO5
IUPAC Name*
1,2,3,4-tetramethoxy-10-methylacridin-9-one
SMILES
CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3OC)OC)OC)OC
InChI
InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3
InChIKey
URPVDDXMEZAEJY-UHFFFAOYSA-N
Synonyms
Melicopicine; 517-73-7; 9(10H)-Acridinone, 1,2,3,4-tetramethoxy-10-methyl-; Melicopicene; 1,2,3,4-Tetramethoxy-10-methylacridin-9(10H)-one; 1,2,3,4-tetramethoxy-10-methylacridin-9-one; 9-Acridanone, 1,2,3,4-tetramethoxy-10-methyl-; CHEBI:6734; NSC-402921; 1,2,3,4-Tetramethoxy-10-methyl-9(10H)-acridinone; AC1L2QFT; EINECS 208-244-1; 4UCL445ULN; CHEMBL455628; MEGxp0_000254; DTXSID2075429; SCHEMBL15941244; NSC402921; NSC 402921; NCI60_003789; 9-Acridanone,2,3,4-tetramethoxy-10-methyl-; 9(10H)-Acridinone,2,3,4-tetramethoxy-10-methyl-; Q27107315; 1,2,3,4-Tetramethoxy-10-methyl-9(10H)-acridinone #; Acridin-9(10H)-one, 10-methyl-1,2,3,4-tetramethoxy-
CAS 517-73-7
PubChem CID 101253
ChEMBL ID CHEMBL455628
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Quinolines and derivative
        • Subclass: Benzoquinolines
          • Direct Parent: Acridones

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: 329.3 ALogp: 3.0
HBD: 0 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 57.2 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.686

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.674 MDCK Permeability: 0.00003970
Pgp-inhibitor: 0.142 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.036 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.651 Plasma Protein Binding (PPB): 87.24%
Volume Distribution (VD): 0.716 Fu: 12.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.73 CYP1A2-substrate: 0.984
CYP2C19-inhibitor: 0.831 CYP2C19-substrate: 0.922
CYP2C9-inhibitor: 0.646 CYP2C9-substrate: 0.896
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.869
CYP3A4-inhibitor: 0.584 CYP3A4-substrate: 0.86

ADMET: Excretion

Clearance (CL): 1.991 Half-life (T1/2): 0.281

ADMET: Toxicity

hERG Blockers: 0.202 Human Hepatotoxicity (H-HT): 0.058
Drug-inuced Liver Injury (DILI): 0.077 AMES Toxicity: 0.572
Rat Oral Acute Toxicity: 0.463 Maximum Recommended Daily Dose: 0.071
Skin Sensitization: 0.182 Carcinogencity: 0.689
Eye Corrosion: 0.009 Eye Irritation: 0.853
Respiratory Toxicity: 0.399
*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
ENC000701 0.460 D02LZB 0.369
ENC005522 0.406 D09DHY 0.352
ENC001405 0.374 D0G4KG 0.322
ENC002158 0.361 D06GCK 0.311
ENC001571 0.356 D01FFA 0.308
ENC002566 0.344 D04TDQ 0.302
ENC004691 0.344 D0NJ3V 0.292
ENC004688 0.344 D06GKN 0.290
ENC001403 0.336 D0Y7TS 0.282
ENC005037 0.330 D0K7WK 0.277
*Note: the compound similarity was calculated by RDKIT.