Natural Product: ENC001367

NPs Basic Information

Download MOL File
Name
3-Methoxy-2-naphthol
Molecular Formula C11H10O2
IUPAC Name*
3-methoxynaphthalen-2-ol
SMILES
COC1=CC2=CC=CC=C2C=C1O
InChI
InChI=1S/C11H10O2/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12/h2-7,12H,1H3
InChIKey
SJTNTIRIRIPZDV-UHFFFAOYSA-N
Synonyms
3-Methoxy-2-naphthol; 18515-11-2; 3-methoxynaphthalen-2-ol; 2-Naphthalenol, 3-methoxy-; 2-Hydroxy-3-methoxynaphthalene; 3-METHOXY-2-NAPHTHOL 97; 2-Naphthol, 3-methoxy-; 2-Methoxy-3-naphthol; 3-methoxy-2-naphthalenol; 3-Methoxy-2-naphthol #; 3-methoxy-naphthalen-2-ol; 3-Methoxy-2-naphthol, 97%; SCHEMBL6232041; BDBM36296; DTXSID40171723; ZINC402384; MFCD00029345; AKOS009143252; DB-128412; CS-0044849; D97763; J-011871
CAS 18515-11-2
PubChem CID 599943
ChEMBL ID NA
*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: 174.2 ALogp: 2.8
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 29.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.718

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.47 MDCK Permeability: 0.00002190
Pgp-inhibitor: 0.003 Pgp-substrate: 0.032
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.079
30% Bioavailability (F30%): 0.394

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.374 Plasma Protein Binding (PPB): 95.62%
Volume Distribution (VD): 0.886 Fu: 3.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.986 CYP1A2-substrate: 0.935
CYP2C19-inhibitor: 0.713 CYP2C19-substrate: 0.345
CYP2C9-inhibitor: 0.321 CYP2C9-substrate: 0.876
CYP2D6-inhibitor: 0.684 CYP2D6-substrate: 0.902
CYP3A4-inhibitor: 0.208 CYP3A4-substrate: 0.299

ADMET: Excretion

Clearance (CL): 13.238 Half-life (T1/2): 0.785

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.095
Drug-inuced Liver Injury (DILI): 0.685 AMES Toxicity: 0.747
Rat Oral Acute Toxicity: 0.075 Maximum Recommended Daily Dose: 0.671
Skin Sensitization: 0.933 Carcinogencity: 0.784
Eye Corrosion: 0.654 Eye Irritation: 0.99
Respiratory Toxicity: 0.775
*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 0.542 D0E9CD 0.396
ENC000033 0.512 D0DJ1B 0.377
ENC001537 0.490 D05CKR 0.349
ENC000169 0.468 D02NTO 0.333
ENC000714 0.440 D0L5PO 0.328
ENC001512 0.426 D04JEE 0.319
ENC000172 0.422 D00CSQ 0.313
ENC002427 0.396 D07MGA 0.307
ENC000027 0.396 D09JUG 0.306
ENC000068 0.396 D07HBX 0.306
*Note: the compound similarity was calculated by RDKIT.