Natural Product: ENC002027

NPs Basic Information

Download MOL File
Name
(S)-Isosclerone
Molecular Formula C10H10O3
IUPAC Name*
4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
C1CC(=O)C2=C(C1O)C=CC=C2O
InChI
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2
InChIKey
ZXYYTDCENDYKBR-UHFFFAOYSA-N
Synonyms
(S)-Isosclerone; 62332-73-4; 1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-; (+/-)-Isosclerone; 4,8-DIHYDROXY-1-TETRALONE; Isosclerone, (+/-)-; 4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one; AU5N5H7K3C; 4,8-Dihydroxytetralin-1-one; 3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone; 4,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-one; (4rs)-4,8-dihydroxy-3,4-dihydronaphthalen-1(2h)-one; (4S)-4,8-Dihydroxy-alpha-tetralone; UNII-AU5N5H7K3C; CHEMBL448359; ACon1_001617; 4,8-DHT; CHEBI:192112; AKOS022639864; NCGC00180322-01; DB-128704; BRD-A75320967-001-01-8
CAS 62332-73-4
PubChem CID 10442251
ChEMBL ID CHEMBL448359
*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: 178.18 ALogp: 1.1
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.638

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.576 MDCK Permeability: 0.00001390
Pgp-inhibitor: 0.003 Pgp-substrate: 0.142
Human Intestinal Absorption (HIA): 0.147 20% Bioavailability (F20%): 0.945
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.436 Plasma Protein Binding (PPB): 32.46%
Volume Distribution (VD): 0.823 Fu: 64.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.211 CYP1A2-substrate: 0.502
CYP2C19-inhibitor: 0.094 CYP2C19-substrate: 0.286
CYP2C9-inhibitor: 0.044 CYP2C9-substrate: 0.818
CYP2D6-inhibitor: 0.053 CYP2D6-substrate: 0.617
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.264

ADMET: Excretion

Clearance (CL): 8.312 Half-life (T1/2): 0.744

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.132
Drug-inuced Liver Injury (DILI): 0.145 AMES Toxicity: 0.477
Rat Oral Acute Toxicity: 0.366 Maximum Recommended Daily Dose: 0.29
Skin Sensitization: 0.435 Carcinogencity: 0.392
Eye Corrosion: 0.008 Eye Irritation: 0.797
Respiratory Toxicity: 0.263
*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
ENC005241 1.000 D07HBX 0.286
ENC005395 1.000 D0H6QU 0.274
ENC004791 1.000 D0A3ZU 0.264
ENC006050 0.714 D0R8PX 0.262
ENC002458 0.667 D00ZFP 0.257
ENC005720 0.636 D06OMW 0.254
ENC004790 0.574 D0Q5NX 0.254
ENC001083 0.574 D09OQV 0.250
ENC005067 0.574 D01WJL 0.250
ENC003360 0.574 D04QZD 0.250
*Note: the compound similarity was calculated by RDKIT.