Natural Product: ENC000907

NPs Basic Information

Download MOL File
Name
Naphthalene, 1,2,3,4-tetrahydro-2,5,8-trimethyl-
Molecular Formula C13H18
IUPAC Name*
2,5,8-trimethyl-1,2,3,4-tetrahydronaphthalene
SMILES
CC1CCC2=C(C=CC(=C2C1)C)C
InChI
InChI=1S/C13H18/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h5-6,9H,4,7-8H2,1-3H3
InChIKey
CMWCSSCXHBQEPX-UHFFFAOYSA-N
Synonyms
Naphthalene, 1,2,3,4-tetrahydro-2,5,8-trimethyl-; 2,5,8-Trimethyl-1,2,3,4-tetrahydronaphthalene; 30316-17-7; 2,5,8-Trimethyltetralin; 1,2,3,4-Tetrahydro-2,5,8-trimethylnaphthalene; NSC80435; 2,8-Trimethyltetralin; DTXSID10873247; NSC 80435; NSC-80435; AKOS006294675; 1,3,4-Tetrahydro-2,5,8-trimethylnaphthalene; 2,8-Trimethyl-1,2,3,4-tetrahydronaphthalene; Naphthalene,2,3,4-tetrahydro-2,5,8-trimethyl-
CAS 30316-17-7
PubChem CID 141557
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: 174.28 ALogp: 4.3
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.553

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.568 MDCK Permeability: 0.00002620
Pgp-inhibitor: 0.162 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.806
30% Bioavailability (F30%): 0.942

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.851 Plasma Protein Binding (PPB): 95.94%
Volume Distribution (VD): 2.173 Fu: 3.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.869 CYP1A2-substrate: 0.902
CYP2C19-inhibitor: 0.626 CYP2C19-substrate: 0.818
CYP2C9-inhibitor: 0.376 CYP2C9-substrate: 0.878
CYP2D6-inhibitor: 0.111 CYP2D6-substrate: 0.926
CYP3A4-inhibitor: 0.174 CYP3A4-substrate: 0.276

ADMET: Excretion

Clearance (CL): 9.758 Half-life (T1/2): 0.164

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.111
Drug-inuced Liver Injury (DILI): 0.074 AMES Toxicity: 0.15
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.128
Skin Sensitization: 0.53 Carcinogencity: 0.547
Eye Corrosion: 0.366 Eye Irritation: 0.967
Respiratory Toxicity: 0.208
*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
ENC002097 0.646 D0WO8W 0.284
ENC001046 0.457 D09RHQ 0.260
ENC000342 0.378 D0A0FL 0.250
ENC003840 0.358 D09QUQ 0.250
ENC001305 0.351 D0X0RI 0.246
ENC002309 0.345 D06FPQ 0.243
ENC000180 0.333 D01JMC 0.237
ENC001082 0.327 D01PJR 0.237
ENC000518 0.308 D09OQV 0.220
ENC000614 0.304 D0U3DU 0.219
*Note: the compound similarity was calculated by RDKIT.