Natural Product: ENC001383

NPs Basic Information

Download MOL File
Name
3,5-Ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one
Molecular Formula C14H22O2
IUPAC Name*
3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one
SMILES
CC(C)(C)C1=C(C(=CC(=O)C1)C(C)(C)C)O
InChI
InChI=1S/C14H22O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7,16H,8H2,1-6H3
InChIKey
VMIBWUBKVGANRX-UHFFFAOYSA-N
Synonyms
54965-43-4; 4-Hydroxy-3,5-di-tert-butyl-2,4-cyclohexadien-1-one; 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one; DTXSID40346156; 2,4-Cyclohexadien-1-one, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-; 3,5-Ditert-butyl-4-hydroxy-2,4-cyclohexadien-1-one #
CAS 54965-43-4
PubChem CID 610030
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Monocyclic monoterpenoids

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: 222.32 ALogp: 2.8
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.656

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.004 MDCK Permeability: 0.00001280
Pgp-inhibitor: 0.606 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.696 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.334 Plasma Protein Binding (PPB): 97.41%
Volume Distribution (VD): 4.385 Fu: 5.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.896 CYP1A2-substrate: 0.913
CYP2C19-inhibitor: 0.479 CYP2C19-substrate: 0.53
CYP2C9-inhibitor: 0.494 CYP2C9-substrate: 0.916
CYP2D6-inhibitor: 0.874 CYP2D6-substrate: 0.884
CYP3A4-inhibitor: 0.341 CYP3A4-substrate: 0.449

ADMET: Excretion

Clearance (CL): 8.294 Half-life (T1/2): 0.766

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.045
Drug-inuced Liver Injury (DILI): 0.018 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.13 Maximum Recommended Daily Dose: 0.845
Skin Sensitization: 0.919 Carcinogencity: 0.031
Eye Corrosion: 0.904 Eye Irritation: 0.954
Respiratory Toxicity: 0.751
*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
ENC000452 0.481 D0W7WC 0.269
ENC000730 0.481 D09EBS 0.247
ENC000513 0.481 D01JFT 0.235
ENC000811 0.456 D00NJL 0.224
ENC000708 0.407 D0Y4DY 0.219
ENC000725 0.404 D0H2DQ 0.217
ENC000346 0.404 D06YPU 0.215
ENC000079 0.404 D03GCJ 0.195
ENC000610 0.404 D00IUG 0.195
ENC001233 0.394 D0M8RC 0.188
*Note: the compound similarity was calculated by RDKIT.