Natural Product: ENC000683

NPs Basic Information

Download MOL File
Name
Naphthalene-1,8-diol
Molecular Formula C10H8O2
IUPAC Name*
naphthalene-1,8-diol
SMILES
C1=CC2=C(C(=C1)O)C(=CC=C2)O
InChI
InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H
InChIKey
OENHRRVNRZBNNS-UHFFFAOYSA-N
Synonyms
Naphthalene-1,8-diol; 1,8-Naphthalenediol; 569-42-6; 1,8-Dihydroxynaphthalene; JEW2VB8R33; MFCD00042701; 138999-35-6; 1,8-Naphthalenediol, radical ion(1+); EINECS 209-316-5; 1,8-Naphthalindiol; 8-hydroxy-1-naphthol; 1-Hydroxy-8-naphthol; UNII-JEW2VB8R33; SCHEMBL70219; CHEMBL203537; YSSJ3004; 1,8-Dihydroxynaphthalene, 95%; 1,8-DHN; DTXSID80205435; CHEBI:167604; BCP10859; CS-B0783; ZINC1846526; AC-950; AKOS003601449; AB90058; FS-3227; SY027091; A8134; AM20050054; FT-0607047; EN300-41347; Z415933894
CAS 138999-35-6
PubChem CID 68438
ChEMBL ID CHEMBL203537
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: Naphthols and derivatives
          • Direct Parent: Naphthols and derivatives

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: 160.17 ALogp: 2.8
HBD: 2 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.622

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.629 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0.003 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.093 20% Bioavailability (F20%): 0.975
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.284 Plasma Protein Binding (PPB): 95.31%
Volume Distribution (VD): 0.669 Fu: 3.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.987 CYP1A2-substrate: 0.631
CYP2C19-inhibitor: 0.454 CYP2C19-substrate: 0.09
CYP2C9-inhibitor: 0.518 CYP2C9-substrate: 0.895
CYP2D6-inhibitor: 0.812 CYP2D6-substrate: 0.857
CYP3A4-inhibitor: 0.416 CYP3A4-substrate: 0.194

ADMET: Excretion

Clearance (CL): 13.317 Half-life (T1/2): 0.819

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.017
Drug-inuced Liver Injury (DILI): 0.248 AMES Toxicity: 0.668
Rat Oral Acute Toxicity: 0.624 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.943 Carcinogencity: 0.84
Eye Corrosion: 0.799 Eye Irritation: 0.994
Respiratory Toxicity: 0.915
*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
ENC002077 0.651 D03UOT 0.333
ENC003034 0.587 D07HBX 0.326
ENC000021 0.474 D0O6IZ 0.323
ENC001512 0.451 D0Y0JH 0.318
ENC000404 0.450 D0L5PO 0.302
ENC000060 0.450 D04JEE 0.294
ENC000087 0.448 D0F5ZM 0.288
ENC004888 0.448 D0H6QU 0.282
ENC004820 0.448 D0T7OW 0.280
ENC003644 0.419 D0H6TP 0.279
*Note: the compound similarity was calculated by RDKIT.