Natural Product: ENC000986

NPs Basic Information

Download MOL File
Name
1,4-Benzenediol, 2-(3-methyl-3-buten-1-ynyl)-
Molecular Formula C11H10O2
IUPAC Name*
2-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
SMILES
CC(=C)C#CC1=C(C=CC(=C1)O)O
InChI
InChI=1S/C11H10O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h5-7,12-13H,1H2,2H3
InChIKey
ZUEGEPDZNAILQJ-UHFFFAOYSA-N
Synonyms
Siccayne; 22944-03-2; 1,4-Benzenediol, 2-(3-methyl-3-buten-1-ynyl)-; 2-(3-methylbut-3-en-1-yn-1-yl)benzene-1,4-diol; 2-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol; 1,4-Benzenediol, 2-(3-methyl-3-buten-1-yn-1-yl)-; starbld0000844; 4-(2,4-Dihydroxyphenyl)-2-methyl-1-buten-3-yne; CHEMBL455767; SCHEMBL7743606; DTXSID00945629; CHEBI:156304
CAS 22944-03-2
PubChem CID 189063
ChEMBL ID CHEMBL455767
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Benzenediols
          • Direct Parent: Hydroquinones

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: 3.0
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.469

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.564 MDCK Permeability: 0.00002000
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.656
30% Bioavailability (F30%): 0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.585 Plasma Protein Binding (PPB): 83.21%
Volume Distribution (VD): 0.463 Fu: 5.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.873 CYP1A2-substrate: 0.809
CYP2C19-inhibitor: 0.738 CYP2C19-substrate: 0.169
CYP2C9-inhibitor: 0.734 CYP2C9-substrate: 0.942
CYP2D6-inhibitor: 0.505 CYP2D6-substrate: 0.868
CYP3A4-inhibitor: 0.73 CYP3A4-substrate: 0.241

ADMET: Excretion

Clearance (CL): 14.685 Half-life (T1/2): 0.796

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.017
Drug-inuced Liver Injury (DILI): 0.842 AMES Toxicity: 0.452
Rat Oral Acute Toxicity: 0.908 Maximum Recommended Daily Dose: 0.896
Skin Sensitization: 0.951 Carcinogencity: 0.703
Eye Corrosion: 0.987 Eye Irritation: 0.988
Respiratory Toxicity: 0.951
*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
ENC004655 0.698 D0YF3X 0.317
ENC005851 0.667 D0C4YC 0.306
ENC000344 0.488 D0T7OW 0.300
ENC004656 0.462 D0BA6T 0.298
ENC003699 0.446 D04PHC 0.296
ENC004654 0.431 D0V9EN 0.296
ENC000097 0.422 D03UOT 0.295
ENC000696 0.409 D0U0OT 0.293
ENC000985 0.409 D07MOX 0.288
ENC000500 0.404 D08HVR 0.286
*Note: the compound similarity was calculated by RDKIT.