Natural Product: ENC002368

NPs Basic Information

Download MOL File
Name
violaceol II
Molecular Formula C14H14O5
IUPAC Name*
2-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol
SMILES
CC1=CC(=C(C(=C1)O)OC2=CC(=CC(=C2O)O)C)O
InChI
InChI=1S/C14H14O5/c1-7-4-10(16)14(11(17)5-7)19-12-6-8(2)3-9(15)13(12)18/h3-6,15-18H,1-2H3
InChIKey
SXPZFHCIUAADLD-UHFFFAOYSA-N
Synonyms
violaceol II; violaceol-II; violacerol-II; MLS000876816; 81827-49-8; CHEBI:64417; 2-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol; SMR000440591; 3-(2,6-dihydroxy-4-methylphenoxy)-5-methylbenzene-1,2-diol; ViolaceolII; MEGxm0_000128; CHEMBL1462570; ACon0_000596; ACon1_000467; BDBM52756; cid_16196968; DTXSID101019110; HMS2269M20; ZINC13660158; NCGC00169051-01; Q27133272; 2-(2,3-dihydroxy-5-methyl-phenoxy)-5-methyl-resorcinol; 5-methyl-2-[5-methyl-2,3-bis(oxidanyl)phenoxy]benzene-1,3-diol
CAS 81827-49-8
PubChem CID 16196968
ChEMBL ID CHEMBL1462570
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

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: 262.26 ALogp: 2.8
HBD: 4 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 90.2 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.042 MDCK Permeability: 0.00001310
Pgp-inhibitor: 0.006 Pgp-substrate: 0.045
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.975
30% Bioavailability (F30%): 0.73

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.014 Plasma Protein Binding (PPB): 97.38%
Volume Distribution (VD): 0.514 Fu: 2.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.924 CYP1A2-substrate: 0.876
CYP2C19-inhibitor: 0.157 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.468 CYP2C9-substrate: 0.469
CYP2D6-inhibitor: 0.492 CYP2D6-substrate: 0.433
CYP3A4-inhibitor: 0.125 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 14.074 Half-life (T1/2): 0.919

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.067
Drug-inuced Liver Injury (DILI): 0.21 AMES Toxicity: 0.134
Rat Oral Acute Toxicity: 0.755 Maximum Recommended Daily Dose: 0.917
Skin Sensitization: 0.967 Carcinogencity: 0.21
Eye Corrosion: 0.67 Eye Irritation: 0.959
Respiratory Toxicity: 0.658
*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
ENC000827 0.759 D04AIT 0.329
ENC005122 0.667 D0K8KX 0.321
ENC005123 0.615 D07MGA 0.302
ENC003748 0.466 D0U3YB 0.291
ENC002591 0.466 D06GCK 0.290
ENC005416 0.438 D0Y7PG 0.265
ENC005447 0.431 D07EXH 0.250
ENC005344 0.423 D06RGG 0.250
ENC002783 0.413 D03TPR 0.250
ENC000979 0.411 D0S5CH 0.247
*Note: the compound similarity was calculated by RDKIT.