Natural Product: ENC000518

NPs Basic Information

Download MOL File
Name
Naphthalene, 1,2,3,4-tetrahydro-5-methyl-
Molecular Formula C11H14
IUPAC Name*
5-methyl-1,2,3,4-tetrahydronaphthalene
SMILES
CC1=C2CCCCC2=CC=C1
InChI
InChI=1S/C11H14/c1-9-5-4-7-10-6-2-3-8-11(9)10/h4-5,7H,2-3,6,8H2,1H3
InChIKey
YXOVIGZJPGLNGM-UHFFFAOYSA-N
Synonyms
2809-64-5; 5-METHYLTETRALINE; 5-Methyl-1,2,3,4-tetrahydronaphthalene; Naphthalene, 1,2,3,4-tetrahydro-5-methyl-; 5-METHYLTETRALIN; 888WK5BNU1; 1-Methyl-5,6,7,8-tetrahydronaphthalene; 1,2,3,4-Tetrahydro-5-methyl-naphthalene; UNII-888WK5BNU1; DTXSID50182365; MFCD00216193; ZINC95891302; AKOS006273345; 1,2,3,4-tetrahydro-5-methylnaphthalene; AS-56833; CS-0197111; FT-0705885; N10858; Q27269900
CAS 2809-64-5
PubChem CID 17768
ChEMBL ID NA
*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: 146.23 ALogp: 3.7
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.467 MDCK Permeability: 0.00001880
Pgp-inhibitor: 0.045 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.167
30% Bioavailability (F30%): 0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.922 Plasma Protein Binding (PPB): 94.39%
Volume Distribution (VD): 1.951 Fu: 4.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.954 CYP1A2-substrate: 0.886
CYP2C19-inhibitor: 0.713 CYP2C19-substrate: 0.241
CYP2C9-inhibitor: 0.291 CYP2C9-substrate: 0.85
CYP2D6-inhibitor: 0.36 CYP2D6-substrate: 0.917
CYP3A4-inhibitor: 0.121 CYP3A4-substrate: 0.233

ADMET: Excretion

Clearance (CL): 7.724 Half-life (T1/2): 0.343

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.056
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.074
Rat Oral Acute Toxicity: 0.055 Maximum Recommended Daily Dose: 0.131
Skin Sensitization: 0.675 Carcinogencity: 0.298
Eye Corrosion: 0.879 Eye Irritation: 0.992
Respiratory Toxicity: 0.211
*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
ENC000345 0.405 D0E6YQ 0.382
ENC000364 0.333 D0WO8W 0.323
ENC006050 0.333 D0G4YT 0.307
ENC001334 0.311 D0UM7O 0.305
ENC000907 0.308 D05IHU 0.305
ENC000038 0.306 D09RHQ 0.294
ENC001380 0.300 D0H7AV 0.290
ENC000390 0.298 D0N8DP 0.288
ENC000179 0.286 D09QUQ 0.282
ENC000028 0.286 D0A0FL 0.282
*Note: the compound similarity was calculated by RDKIT.