NPs Basic Information

Name
(-)-trans-3,4-dihydro-2,4,8-trihydroxynaphthalen-1(2H)-one
Molecular Formula C11H12O3
IUPAC Name*
2,4-dihydroxy-8-methyl-3,4-dihydro-2H-naphthalen-1-one
SMILES
Cc1cccc2c1C(=O)C(O)CC2O
InChI
InChI=1S/C11H12O3/c1-6-3-2-4-7-8(12)5-9(13)11(14)10(6)7/h2-4,8-9,12-13H,5H2,1H3/t8-,9-/m1/s1
InChIKey
BXHNQCMHLGXIPT-RKDXNWHRSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 192.21 ALogp: 1.0
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.653

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.793 MDCK Permeability: 0.00001080
Pgp-inhibitor: 0.001 Pgp-substrate: 0.159
Human Intestinal Absorption (HIA): 0.064 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.643 Plasma Protein Binding (PPB): 45.30%
Volume Distribution (VD): 0.953 Fu: 52.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.248 CYP1A2-substrate: 0.399
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.791
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.656
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.508
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.388

ADMET: Excretion

Clearance (CL): 3.429 Half-life (T1/2): 0.397

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.066
Drug-inuced Liver Injury (DILI): 0.297 AMES Toxicity: 0.252
Rat Oral Acute Toxicity: 0.42 Maximum Recommended Daily Dose: 0.811
Skin Sensitization: 0.167 Carcinogencity: 0.207
Eye Corrosion: 0.004 Eye Irritation: 0.728
Respiratory Toxicity: 0.596
*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
ENC006048 1.000 D0Q5MQ 0.250
ENC001083 0.727 D01PJR 0.250
ENC006050 0.574 D04QZD 0.243
ENC005241 0.451 D05FTJ 0.239
ENC002252 0.451 D0WO8W 0.239
ENC005395 0.451 D0X0RI 0.237
ENC002027 0.451 D0CL9S 0.235
ENC002649 0.451 D03GET 0.233
ENC004791 0.451 D0S0LZ 0.232
ENC005552 0.435 D0U3DU 0.231
*Note: the compound similarity was calculated by RDKIT.