Natural Product: ENC001509

NPs Basic Information

Download MOL File
Name
1(2H)-Naphthalenone, 3,4-dihydro-3,6,8-trihydroxy-, (3R)-
Molecular Formula C10H10O4
IUPAC Name*
3,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
C1C(CC(=O)C2=C1C=C(C=C2O)O)O
InChI
InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2
InChIKey
RTWVXIIKUFSDJB-UHFFFAOYSA-N
Synonyms
Scytalone; 49598-85-8; 1(2H)-Naphthalenone, 3,4-dihydro-3,6,8-trihydroxy-, (3R)-; 3,6,8-trihydroxy-3,4-dihydronaphthalen-1(2H)-one; 3,6,8-trihydroxytetralone; 3,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one; SCHEMBL2025113; CHEBI:16945; 3,6,8-Trihydroxytetralin-1-one; AKOS006272782; SB47735; 3,4-dihydro-3,6,8-trihydroxy-1(2H)-naphthalenone; Q27102146; 3,6,8-trihydroxy-1,2,3,4-tetrahydronaphthalen-1-one
CAS NA
PubChem CID 3477029
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: 0.9
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: 0.575

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.917 MDCK Permeability: 0.00000631
Pgp-inhibitor: 0.002 Pgp-substrate: 0.385
Human Intestinal Absorption (HIA): 0.107 20% Bioavailability (F20%): 0.995
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.309 Plasma Protein Binding (PPB): 48.79%
Volume Distribution (VD): 0.909 Fu: 54.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.624 CYP1A2-substrate: 0.183
CYP2C19-inhibitor: 0.061 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.052 CYP2C9-substrate: 0.72
CYP2D6-inhibitor: 0.093 CYP2D6-substrate: 0.252
CYP3A4-inhibitor: 0.137 CYP3A4-substrate: 0.174

ADMET: Excretion

Clearance (CL): 16.174 Half-life (T1/2): 0.841

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.088
Drug-inuced Liver Injury (DILI): 0.497 AMES Toxicity: 0.146
Rat Oral Acute Toxicity: 0.192 Maximum Recommended Daily Dose: 0.862
Skin Sensitization: 0.9 Carcinogencity: 0.095
Eye Corrosion: 0.012 Eye Irritation: 0.961
Respiratory Toxicity: 0.692
*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
ENC005096 0.617 D07MGA 0.375
ENC004397 0.583 D07EXH 0.292
ENC005180 0.560 D04AIT 0.263
ENC006107 0.560 D0K8KX 0.256
ENC005853 0.560 D0H6QU 0.234
ENC002936 0.560 D0R6BI 0.228
ENC003216 0.560 D02NSF 0.220
ENC003000 0.551 D02UFG 0.219
ENC003360 0.551 D00ZFP 0.218
ENC005249 0.551 D0V9EN 0.217
*Note: the compound similarity was calculated by RDKIT.