Natural Product: ENC001083

NPs Basic Information

Download MOL File
Name
2,4,8-Trihydroxy-1-tetralone
Molecular Formula C10H10O4
IUPAC Name*
2,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
C1C(C2=C(C(=CC=C2)O)C(=O)C1O)O
InChI
InChI=1S/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2
InChIKey
FHAMKLIXDLEUPK-UHFFFAOYSA-N
Synonyms
2,4,8-Trihydroxy-1-tetralone; C09974; ACMC-1BQZF; AC1L9D1W; 2,4,8-trihydroxytetralone; SureCN4740190; CHEBI:901; 2,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one; SCHEMBL4740190; 2,4,8-trihydroxytetralin-1-one; DTXSID101008561; 2,4,8-Trihydroxy-3,4-dihydronaphthalen-1(2H)-one; 3,4-Dihydro-2,4,8-trihydroxy-1(2H)-naphthalenone; Q27105377
CAS 88899-02-9
PubChem CID 442545
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: 194.18 ALogp: 0.6
HBD: 3 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.57

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.973 MDCK Permeability: 0.00000748
Pgp-inhibitor: 0.001 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.335 20% Bioavailability (F20%): 0.117
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.813 Plasma Protein Binding (PPB): 37.79%
Volume Distribution (VD): 0.943 Fu: 65.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.064 CYP1A2-substrate: 0.099
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.263
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.855
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.313
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.165

ADMET: Excretion

Clearance (CL): 7.363 Half-life (T1/2): 0.669

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.319 AMES Toxicity: 0.339
Rat Oral Acute Toxicity: 0.558 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.139 Carcinogencity: 0.121
Eye Corrosion: 0.004 Eye Irritation: 0.443
Respiratory Toxicity: 0.13
*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
ENC006049 0.727 D0S0LZ 0.284
ENC006048 0.727 D07HBX 0.275
ENC004790 0.583 D08NQZ 0.271
ENC003267 0.583 D0H1AR 0.258
ENC002593 0.583 D0J2NK 0.253
ENC005843 0.583 D08QJS 0.244
ENC005067 0.583 D0Z1FX 0.244
ENC005241 0.574 D04QZD 0.243
ENC004791 0.574 D01WJL 0.241
ENC002027 0.574 D0C4YC 0.241
*Note: the compound similarity was calculated by RDKIT.