Natural Product: ENC000033

NPs Basic Information

Download MOL File
Name
Guaiacol
Molecular Formula C7H8O2
IUPAC Name*
2-methoxyphenol
SMILES
COC1=CC=CC=C1O
InChI
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChIKey
LHGVFZTZFXWLCP-UHFFFAOYSA-N
Synonyms
guaiacol; 2-Methoxyphenol; 90-05-1; o-Methoxyphenol; 2-Hydroxyanisole; Phenol, 2-methoxy-; Guaiastil; Pyroguaiac acid; o-Guaiacol; o-Hydroxyanisole; Pyrocatechol monomethyl ether; 1-Hydroxy-2-methoxybenzene; Methylcatechol; Anastil; Guaicol; Phenol, o-methoxy-; Guaicolina; Guajol; Guasol; O-Methyl catechol; Catechol monomethyl ether; CREOSOTE, WOOD; Methoxyphenol; Guajakol; Creodon; 8021-39-4; Wood creosote; 2-Methoxy-Phenol; Hydroxyanisole; FEMA No. 2532; Guaiacol [JAN]; Methylcatachol; ortho-Guaiacol; 2-methoxy phenol; NSC 3815; (mu)-methoxyphenol; MFCD00002185; Guaiacol (JAN); Creodon (TN); NSC-3815; 2-methoxyl-4-vinylphenol; 6JKA7MAH9C; 9009-62-5; 2-methoxyphenol (guaiacol); CHEMBL13766; CHEBI:28591; Phenol, methoxy-; NCGC00090827-02; NCGC00090827-04; Guajacol; DSSTox_CID_3113; DSSTox_RID_76880; Guajakol [Czech]; DSSTox_GSID_23113; Creosote, beechwood; Guaiacol (natural); Pyrocatechol methyl ester; CAS-90-05-1; 26247-00-7; CCRIS 2943; Guaiacol [JAN:NF]; HSDB 4241; SR-01000838056; EINECS 201-964-7; UNII-6JKA7MAH9C; guiacol; Creasote; methoxy phenol; 6-methoxyphenol; hydroxyl anisole; AI3-05615; Nat.Guaiacol; O-methylcatechol; o-Guiacol; o--methoxyphenol; orthomethoxyphenol; o-methoxy-Phenol; 2-Methyloxyphenol; ortho-methoxyphenol; Guaiacol,(S); JZ3; 2-(methyloxy)phenol; GUAIACOL [FHFI]; GUAIACOL [HSDB]; GUAIACOL [MI]; GUAIACOL [VANDF]; Catechol mono methyl ether; GUAIACOL [MART.]; bmse000436; bmse010027; GUAIACOL [USP-RS]; GUAIACOL [WHO-DD]; EC 201-964-7; Guaiacol, puriss., 99%; WLN: QR BO1; DSSTox_RID_77552; 1- hydroxy-2-methoxybenzene; 3-methoxy-4-hydroxy benzene; DSSTox_GSID_24853; SCHEMBL21626; ghl.PD_Mitscher_leg0.900; guaiacol (liquid) extra pure; Guaiacol, oxidation indicator; MLS001055375; GUAIACOL [EP MONOGRAPH]; GUAIACOL [USP IMPURITY]; DTXSID0023113; NSC3815; Guaiacol, natural, >=99%, FG; HMS2089D18; HMS2233P04; HMS3372N11; HMS3715E11; Pharmakon1600-01506165; BCP27082; CS-D1347; HY-N1380; STR03604; Tox21_111031; Tox21_201136; Tox21_202990; Tox21_400004; BDBM50240369; NSC760376; s3872; STL281868; ZINC13512224; AKOS000118831; CCG-214035; DB11359; NSC-760376; PB43791; PS-3252; Guaiacol, SAJ first grade, >=98.0%; NCGC00090827-01; NCGC00090827-03; NCGC00090827-05; NCGC00090827-06; NCGC00090827-07; NCGC00258688-01; NCGC00260535-01; AC-34997; Guaiacol, Vetec(TM) reagent grade, 98%; SMR000059155; SY048708; CAS-8021-39-4; DB-024854; FT-0626815; FT-0671312; GUAIFENESIN IMPURITY A [EP IMPURITY]; M0121; EN300-19498; C01502; D00117; F70227; 2-Methoxyphenol;o-Methoxyphenol;2-Hydroxyanisole; AB00876226-06; AB00876226_07; A843426; Q412403; Q-100002; SR-01000838056-2; SR-01000838056-3; F2173-0425; Guaiacol, European Pharmacopoeia (EP) Reference Standard; Z104474028; Guaiacol, United States Pharmacopeia (USP) Reference Standard; Guaiacol, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 90-05-1
PubChem CID 460
ChEMBL ID CHEMBL13766
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 124.14 ALogp: 1.3
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 29.5 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.337 MDCK Permeability: 0.00002880
Pgp-inhibitor: 0 Pgp-substrate: 0.02
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.057

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.287 Plasma Protein Binding (PPB): 74.25%
Volume Distribution (VD): 1.262 Fu: 18.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.85 CYP1A2-substrate: 0.937
CYP2C19-inhibitor: 0.367 CYP2C19-substrate: 0.789
CYP2C9-inhibitor: 0.079 CYP2C9-substrate: 0.849
CYP2D6-inhibitor: 0.322 CYP2D6-substrate: 0.881
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.324

ADMET: Excretion

Clearance (CL): 13.024 Half-life (T1/2): 0.907

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.106 AMES Toxicity: 0.115
Rat Oral Acute Toxicity: 0.298 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.701 Carcinogencity: 0.79
Eye Corrosion: 0.968 Eye Irritation: 0.993
Respiratory Toxicity: 0.615
*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
ENC000028 0.567 D0E9CD 0.447
ENC000104 0.528 D07HBX 0.444
ENC000021 0.516 D0GY5Z 0.395
ENC001367 0.512 D0FN7J 0.385
ENC002077 0.512 D0N3UL 0.348
ENC000172 0.486 D05OIS 0.333
ENC000166 0.471 D0Y0JH 0.322
ENC002213 0.463 D0F5ZM 0.314
ENC000207 0.455 D0T3LF 0.293
ENC000823 0.452 D05BMG 0.293
*Note: the compound similarity was calculated by RDKIT.