Natural Product: ENC000394

NPs Basic Information

Download MOL File
Name
3-tert-Butylphenol
Molecular Formula C10H14O
IUPAC Name*
3-tert-butylphenol
SMILES
CC(C)(C)C1=CC(=CC=C1)O
InChI
InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
InChIKey
CYEKUDPFXBLGHH-UHFFFAOYSA-N
Synonyms
3-tert-Butylphenol; 585-34-2; m-tert-Butylphenol; 3-(tert-butyl)phenol; Phenol, 3-(1,1-dimethylethyl)-; 3-t-Butylphenol; 3-tert-butyl-phenol; Phenol, m-tert-butyl-; CHEBI:34348; 2382U55WN2; MFCD00002300; UNII-2382U55WN2; 3-tertbutylphenol; 3-tert.butylphenol; EINECS 209-553-4; m-tert.-butylphenol; 3-tert.-butylphenol; meta-tert-butylphenol; 3-tert-Butyl phenol; 3-tert-Butylphenol;; Phenol, 3-tert-butyl-; ST50824235; 3-tert-butyl-hydroxybenzene; 3-tert-Butylphenol, 99%; DSSTox_CID_24825; DSSTox_RID_80506; DSSTox_GSID_44825; SCHEMBL50933; BIDD:ER0561; CHEMBL224899; 3-(1,1-dimethylethyl)-phenol; DTXSID9044825; CYEKUDPFXBLGHH-UHFFFAOYSA-; ZINC2012740; Tox21_301686; 3-(1,1-DIMETHYLETHYL)PHENOL; 5-TERT-BUTYL-1-HYDROXYBENZENE; AKOS000120521; NCGC00256058-01; AC-26474; AS-14546; CAS-585-34-2; B0731; CS-0015724; FT-0616395; EN300-20961; O11053; A831909; AE-562/43460593; Q-200396; Q27116004
CAS 585-34-2
PubChem CID 11450
ChEMBL ID CHEMBL224899
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

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: 150.22 ALogp: 3.3
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.6

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.557 MDCK Permeability: 0.00002120
Pgp-inhibitor: 0.025 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.503
30% Bioavailability (F30%): 0.64

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.47 Plasma Protein Binding (PPB): 90.78%
Volume Distribution (VD): 3.412 Fu: 13.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.965 CYP1A2-substrate: 0.841
CYP2C19-inhibitor: 0.823 CYP2C19-substrate: 0.619
CYP2C9-inhibitor: 0.529 CYP2C9-substrate: 0.895
CYP2D6-inhibitor: 0.807 CYP2D6-substrate: 0.723
CYP3A4-inhibitor: 0.176 CYP3A4-substrate: 0.37

ADMET: Excretion

Clearance (CL): 11.363 Half-life (T1/2): 0.763

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.052
Drug-inuced Liver Injury (DILI): 0.029 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.33 Maximum Recommended Daily Dose: 0.248
Skin Sensitization: 0.817 Carcinogencity: 0.063
Eye Corrosion: 0.981 Eye Irritation: 0.991
Respiratory Toxicity: 0.363
*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
ENC000898 0.548 D0S5LH 0.452
ENC000500 0.500 D06YPU 0.388
ENC000185 0.457 D04EYC 0.386
ENC000744 0.457 D0O6IU 0.378
ENC005113 0.457 D0K4MH 0.358
ENC000695 0.426 D0X4ZR 0.340
ENC000003 0.421 D0S5YC 0.305
ENC000152 0.419 D0K5CB 0.298
ENC001049 0.400 D02ZJI 0.298
ENC000611 0.396 D0G1OZ 0.292
*Note: the compound similarity was calculated by RDKIT.