NPs Basic Information

Name
2,6-Di-tert-butyl-P-benzoquinone
Molecular Formula C14H20O2
IUPAC Name*
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
SMILES
CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
InChIKey
RDQSIADLBQFVMY-UHFFFAOYSA-N
Synonyms
719-22-2; 2,6-Di-tert-butyl-P-benzoquinone; 2,6-Di-tert-butyl-1,4-benzoquinone; 2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione; 2,6-Di-tert-butylbenzoquinone; 2,6-Di-tert-butylquinone; 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-; 2,6-DI-T-BUTYL-P-BENZOQUINONE; 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione; p-Benzoquinone, 2,6-di-tert-butyl-; 2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione; 2,6-Di-t-butyl-1,4-benzoquinone; NSC 14448; 2,6-di(tert-butyl)benzo-1,4-quinone; DBQ; 4C9D8L0Y0T; 2,6-bis-tert-Butylbenzoquinone; CHEBI:89187; 2,6-di-tert-Butyl-para-benzoquinone; NSC-14448; 2,6-di-tert-butylbenzo-1,4-quinone; 2,6-bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione; Benzoquinone, 2,6-di-(1,1-dimethylethyl); p-Benzoquinone, 2,6-bis-(1,1-dimethylethyl); CCRIS 7070; HSDB 2775; EINECS 211-946-0; UNII-4C9D8L0Y0T; AI3-61049; 2,6-Ditert-butylbenzo-1,4-quinone; Di-t-butyl benzoquinone; Maybridge1_002204; CBMicro_047944; DSSTox_CID_1493; 3,5-di-tert-butylquinone; 2, 6-Di-tert-butylquinone; DSSTox_RID_76185; DSSTox_GSID_21493; SCHEMBL853674; 2,6-ditert.butyl-benzoquinone; 2,6-Di-tert-butyl-p-quinone; CHEMBL3185121; DTXSID7021493; HMS547M04; p-Benzoquinone,6-di-tert-butyl-; 2,5-Cyclohexadien-1,4-dione, 2,6-bis(1,1-dimethylethyl)-; ZINC132915; ACT02911; AMY39482; NSC14448; 2, 6-Di-tert-butyl-p-benzoquinone; Tox21_200521; BTB 09891; CCG-49871; MFCD00001601; 2,6-di(tertiarybutyl)-p-benzoquinone; 2,6-di-tertiary-butyl-p-benzoquinone; 2,6-ditert-butyl-[1,4]benzoquinone; 3,5-di-tertiary-butyl-p-benzoquinone; AKOS015841128; 2,6-di(tertiary-butyl)-p-benzoquinone; CS-W013138; 2,6-Di-tert-butyl-[1,4]benzoquinone; 2,6-Di-tert.-butyl-1,4-benzoquinone; 2,6-Ditert-butylbenzo-1,4-quinone #; NCGC00248670-01; NCGC00258075-01; 3,5-DI-TERT-BUTYL-P-BENZOQUINONE; AS-18524; CAS-719-22-2; BIM-0047946.P001; DB-020256; 2,4-dione, 2,6-bis(1,1-dimethylethyl)-; 2,6-bis(1,1-dimethylethyl)-p-benzoquinone; 2,6-Di-tert-butyl-1,4-benzoquinone, 98%; D2256; FT-0610728; 2,6-DI-T-BUTYL-P-BENZOQUINONE [HSDB]; D90022; 2,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione; 719D222; A837359; J-507389; SR-01000639296-1; 2,6-Ditert-butylbenzo-1,4-quinone (ACD/Name 4.0); Q27161373; 2,6-Bis-(1,1-Dimethylethyl)-2,5-cycloxehadien-1,4-dione; 2,6-Bis(1, 1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione; BIS(1,1-DIMETHYLETHYL)-2,6-CYCLOHEXADIENE-1,4-DIONE, 2,6-
CAS 719-22-2
PubChem CID 12867
ChEMBL ID CHEMBL3185121
*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: 220.31 ALogp: 3.4
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 34.1 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.581

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.766 MDCK Permeability: 0.00001820
Pgp-inhibitor: 0.995 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.288
30% Bioavailability (F30%): 0.031

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 94.16%
Volume Distribution (VD): 2.323 Fu: 6.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.931 CYP1A2-substrate: 0.933
CYP2C19-inhibitor: 0.891 CYP2C19-substrate: 0.756
CYP2C9-inhibitor: 0.83 CYP2C9-substrate: 0.463
CYP2D6-inhibitor: 0.901 CYP2D6-substrate: 0.204
CYP3A4-inhibitor: 0.236 CYP3A4-substrate: 0.529

ADMET: Excretion

Clearance (CL): 3.287 Half-life (T1/2): 0.685

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.295
Drug-inuced Liver Injury (DILI): 0.147 AMES Toxicity: 0.087
Rat Oral Acute Toxicity: 0.725 Maximum Recommended Daily Dose: 0.73
Skin Sensitization: 0.919 Carcinogencity: 0.86
Eye Corrosion: 0.957 Eye Irritation: 0.971
Respiratory Toxicity: 0.944
*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
ENC000811 0.694 D0W7WC 0.269
ENC000513 0.667 D01JFT 0.250
ENC000730 0.667 D0Y4DY 0.219
ENC001233 0.533 D06YPU 0.215
ENC001383 0.481 D00NJL 0.209
ENC000708 0.383 D03GET 0.206
ENC000610 0.379 D0H2DQ 0.206
ENC000725 0.379 D09EBS 0.197
ENC000079 0.379 D0ML1F 0.189
ENC000346 0.379 D0X4ZR 0.188
*Note: the compound similarity was calculated by RDKIT.