Natural Product: ENC000973

NPs Basic Information

Download MOL File
Name
(2R)-2-(3-Methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione
Molecular Formula C15H16O2
IUPAC Name*
(2R)-2-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione
SMILES
CC(=CC[C@@H]1CC(=O)C2=CC=CC=C2C1=O)C
InChI
InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1
InChIKey
CWIWSAPEOCRNMD-LLVKDONJSA-N
Synonyms
58190-97-9; Catalponone; (2R)-Catalponone; (2R)-2-(3-Methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione; DTXSID90973754; 2-(3-Methylbut-2-en-1-yl)-2,3-dihydronaphthalene-1,4-dione; 1,4-Naphthalenedione, 2,3-dihydro-2-(3-methyl-2-butenyl)-, (R)-
CAS 58190-97-9
PubChem CID 181173
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Quinone and hydroquinone
          • Direct Parent: Vitamin K 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: 228.29 ALogp: 3.1
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 34.1 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.712

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.682 MDCK Permeability: 0.00002470
Pgp-inhibitor: 0.2 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.948
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.168 Plasma Protein Binding (PPB): 98.02%
Volume Distribution (VD): 2.691 Fu: 2.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.981 CYP1A2-substrate: 0.434
CYP2C19-inhibitor: 0.847 CYP2C19-substrate: 0.15
CYP2C9-inhibitor: 0.589 CYP2C9-substrate: 0.848
CYP2D6-inhibitor: 0.798 CYP2D6-substrate: 0.722
CYP3A4-inhibitor: 0.282 CYP3A4-substrate: 0.141

ADMET: Excretion

Clearance (CL): 18.236 Half-life (T1/2): 0.657

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.275
Drug-inuced Liver Injury (DILI): 0.161 AMES Toxicity: 0.417
Rat Oral Acute Toxicity: 0.356 Maximum Recommended Daily Dose: 0.486
Skin Sensitization: 0.946 Carcinogencity: 0.411
Eye Corrosion: 0.013 Eye Irritation: 0.954
Respiratory Toxicity: 0.742
*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
ENC000953 0.593 D03GET 0.383
ENC001031 0.418 D08FTG 0.352
ENC004792 0.397 D09WKB 0.347
ENC003357 0.338 D06BYV 0.323
ENC001926 0.330 D0U7GK 0.316
ENC003218 0.330 D08EOD 0.294
ENC006142 0.328 D05EPM 0.290
ENC005257 0.325 D07RGW 0.282
ENC001483 0.316 D08UMH 0.280
ENC001389 0.309 D0QL3P 0.278
*Note: the compound similarity was calculated by RDKIT.