Natural Product: ENC001823

NPs Basic Information

Download MOL File
Name
4-Isopropyl-6-methyltetralone
Molecular Formula C14H18O
IUPAC Name*
6-methyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one
SMILES
CC1=CC2=C(C=C1)C(=O)CCC2C(C)C
InChI
InChI=1S/C14H18O/c1-9(2)11-6-7-14(15)12-5-4-10(3)8-13(11)12/h4-5,8-9,11H,6-7H2,1-3H3
InChIKey
KIZXBPVAPQXAMH-UHFFFAOYSA-N
Synonyms
57494-10-7; 10-nor-Calamenen-10-one; 4-Isopropyl-6-methyltetral-1-one; 4-Isopropyl-6-methyltetralone; 4-ISOPROPYL-6-METHYL-1-TETRALONE; 10-Norcalamenene-10-one; CHEMBL4090724; DTXSID60423897; E80189; Q67879560; 4-isopropyl-6-methyl-1,2,3,4-tetrahydronaphthalen-1-one
CAS 57494-10-7
PubChem CID 6429078
ChEMBL ID CHEMBL4090724
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 202.29 ALogp: 3.5
HBD: 0 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.659

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.523 MDCK Permeability: 0.00001930
Pgp-inhibitor: 0.555 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.035
30% Bioavailability (F30%): 0.934

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.971 Plasma Protein Binding (PPB): 92.16%
Volume Distribution (VD): 0.529 Fu: 7.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.36 CYP1A2-substrate: 0.93
CYP2C19-inhibitor: 0.805 CYP2C19-substrate: 0.878
CYP2C9-inhibitor: 0.659 CYP2C9-substrate: 0.823
CYP2D6-inhibitor: 0.056 CYP2D6-substrate: 0.673
CYP3A4-inhibitor: 0.3 CYP3A4-substrate: 0.584

ADMET: Excretion

Clearance (CL): 6.995 Half-life (T1/2): 0.162

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.206
Drug-inuced Liver Injury (DILI): 0.426 AMES Toxicity: 0.261
Rat Oral Acute Toxicity: 0.141 Maximum Recommended Daily Dose: 0.188
Skin Sensitization: 0.044 Carcinogencity: 0.431
Eye Corrosion: 0.013 Eye Irritation: 0.324
Respiratory Toxicity: 0.633
*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
ENC001822 0.547 D06GIP 0.373
ENC001821 0.547 D0J6WW 0.282
ENC002065 0.527 D00IUG 0.269
ENC004006 0.508 D06IXT 0.261
ENC006141 0.453 D02LZB 0.247
ENC000165 0.429 D00ZFP 0.241
ENC006142 0.389 D0EL2O 0.240
ENC004005 0.379 D01JMC 0.238
ENC006050 0.375 D01PJR 0.238
ENC001355 0.370 D05VIX 0.236
*Note: the compound similarity was calculated by RDKIT.