Natural Product: ENC001319

NPs Basic Information

Download MOL File
Name
2-Methyl-1,2,3,4-tetrahydronaphthalen-1-ol
Molecular Formula C11H14O
IUPAC Name*
2-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
SMILES
CC1CCC2=CC=CC=C2C1O
InChI
InChI=1S/C11H14O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8,11-12H,6-7H2,1H3
InChIKey
UMUJQRABWPODKX-UHFFFAOYSA-N
Synonyms
2-methyl-1,2,3,4-tetrahydronaphthalen-1-ol; 32281-70-2; 1,2,3,4-Tetrahydro-2-methyl-1-naphthol; 1,2,3,4-tetrahydro-2-methylnaphthalen-1-ol; 1-Naphthol, 1,2,3,4-tetrahydro-2-methyl-; SCHEMBL2190921; AMY6134; DTXSID301268559; ZB1755; AKOS011021388; DB-102864; CS-0068753; 1,2,3,4-Tetrahydro-2-methyl-1-naphthalenol; 2-Methyl-1,2,3,4-tetrahydro-1-naphthalenol #
CAS 32281-70-2
PubChem CID 577664
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: 162.23 ALogp: 2.3
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.621

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.377 MDCK Permeability: 0.00002600
Pgp-inhibitor: 0.001 Pgp-substrate: 0.032
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.627
30% Bioavailability (F30%): 0.036

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.919 Plasma Protein Binding (PPB): 84.23%
Volume Distribution (VD): 1.576 Fu: 14.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.333 CYP1A2-substrate: 0.898
CYP2C19-inhibitor: 0.176 CYP2C19-substrate: 0.761
CYP2C9-inhibitor: 0.051 CYP2C9-substrate: 0.807
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.887
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.52

ADMET: Excretion

Clearance (CL): 8.53 Half-life (T1/2): 0.414

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.084
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.247
Rat Oral Acute Toxicity: 0.102 Maximum Recommended Daily Dose: 0.095
Skin Sensitization: 0.177 Carcinogencity: 0.184
Eye Corrosion: 0.004 Eye Irritation: 0.498
Respiratory Toxicity: 0.063
*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
ENC006142 0.447 D06OMW 0.469
ENC004793 0.447 D05IHU 0.386
ENC002250 0.435 D0R8PX 0.364
ENC000345 0.386 D0MP5H 0.315
ENC001031 0.383 D0M2MC 0.309
ENC000917 0.378 D0T6SU 0.298
ENC005244 0.360 D0L9ZR 0.295
ENC000038 0.347 D04QZD 0.294
ENC006050 0.346 D0H0HJ 0.292
ENC000028 0.333 D01JMC 0.291
*Note: the compound similarity was calculated by RDKIT.