Natural Product: ENC000827

NPs Basic Information

Download MOL File
Name
Violaceol i
Molecular Formula C14H14O5
IUPAC Name*
3-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol
SMILES
CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C)O)O
InChI
InChI=1S/C14H14O5/c1-7-3-9(15)13(17)11(5-7)19-12-6-8(2)4-10(16)14(12)18/h3-6,15-18H,1-2H3
InChIKey
YRZXKRQRZJMBFT-UHFFFAOYSA-N
Synonyms
violaceol i; 68027-81-6; ETHERICIN A; aspermutarubrol; Aspermutarubol; violaceol-I; violacerol-I; 3-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol; 6PZ85EB2LJ; CHEBI:64415; NSC-330927; 3,3'-Oxybis(5-methyl-1,2-benzenediol); 3,3'-oxybis(5-methylbenzene-1,2-diol); 3,3'-Oxybis[5-methyl-1,2-benzenediol]; NSC330927; 1,2-Benzenediol, 3,3'-oxybis(5-methyl-; UNII-6PZ85EB2LJ; MEGxm0_000129; CHEMBL2000711; ACon0_000595; ACon1_000731; DTXSID10218215; ZINC1574902; NSC 330927; NCGC00169413-01; NCI60_002901; Q27133271
CAS 68027-81-6
PubChem CID 100615
ChEMBL ID CHEMBL2000711
*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: -5.028 MDCK Permeability: 0.00001220
Pgp-inhibitor: 0.006 Pgp-substrate: 0.046
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.981
30% Bioavailability (F30%): 0.936

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.014 Plasma Protein Binding (PPB): 96.80%
Volume Distribution (VD): 0.485 Fu: 2.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.8 CYP1A2-substrate: 0.864
CYP2C19-inhibitor: 0.119 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.411 CYP2C9-substrate: 0.349
CYP2D6-inhibitor: 0.487 CYP2D6-substrate: 0.45
CYP3A4-inhibitor: 0.082 CYP3A4-substrate: 0.23

ADMET: Excretion

Clearance (CL): 15.812 Half-life (T1/2): 0.927

ADMET: Toxicity

hERG Blockers: 0.055 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.216 AMES Toxicity: 0.114
Rat Oral Acute Toxicity: 0.375 Maximum Recommended Daily Dose: 0.894
Skin Sensitization: 0.968 Carcinogencity: 0.36
Eye Corrosion: 0.557 Eye Irritation: 0.954
Respiratory Toxicity: 0.689
*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
ENC002368 0.759 D04AIT 0.313
ENC005122 0.591 D0K8KX 0.306
ENC005123 0.591 D07MGA 0.302
ENC003748 0.466 D06GCK 0.277
ENC002783 0.449 D0U3YB 0.276
ENC005447 0.431 D0Y7PG 0.265
ENC005344 0.423 D00CSQ 0.256
ENC005416 0.420 D07EXH 0.250
ENC002107 0.410 D0S5CH 0.247
ENC002591 0.408 D06RGG 0.237
*Note: the compound similarity was calculated by RDKIT.