Natural Product: ENC001392

NPs Basic Information

Download MOL File
Name
3,4-Dimethylphenyl 3,5-di-tert-butylbenzoate
Molecular Formula C23H30O2
IUPAC Name*
(3,4-dimethylphenyl) 3,5-ditert-butylbenzoate
SMILES
CC1=C(C=C(C=C1)OC(=O)C2=CC(=CC(=C2)C(C)(C)C)C(C)(C)C)C
InChI
InChI=1S/C23H30O2/c1-15-9-10-20(11-16(15)2)25-21(24)17-12-18(22(3,4)5)14-19(13-17)23(6,7)8/h9-14H,1-8H3
InChIKey
BAILKEIRZMRLMJ-UHFFFAOYSA-N
Synonyms
3,4-dimethylphenyl 3,5-di-tert-butylbenzoate; CBDivE_001461; ZINC1853229; 3,4-xylyl 3,5-di-t-butylbenzoate; STK388180; AKOS001572690; 3,4-Xylyl 3,5-di-tert-butylbenzoate; 3,4-Dimethylphenyl 3,5-ditert-butylbenzoate #; SR-01000393852; SR-01000393852-1
CAS NA
PubChem CID 612366
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Depsides and depsidones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Depsides and depsidones

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: 338.5 ALogp: 7.4
HBD: 0 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 2
Heavy Atoms: 25 QED Weighted: 0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.063 MDCK Permeability: 0.00000592
Pgp-inhibitor: 0.904 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.781 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.03 Plasma Protein Binding (PPB): 101.21%
Volume Distribution (VD): 0.81 Fu: 2.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.321 CYP1A2-substrate: 0.904
CYP2C19-inhibitor: 0.759 CYP2C19-substrate: 0.258
CYP2C9-inhibitor: 0.531 CYP2C9-substrate: 0.865
CYP2D6-inhibitor: 0.463 CYP2D6-substrate: 0.73
CYP3A4-inhibitor: 0.324 CYP3A4-substrate: 0.524

ADMET: Excretion

Clearance (CL): 5.076 Half-life (T1/2): 0.099

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.017
Drug-inuced Liver Injury (DILI): 0.254 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.889
Skin Sensitization: 0.494 Carcinogencity: 0.025
Eye Corrosion: 0.067 Eye Irritation: 0.971
Respiratory Toxicity: 0.161
*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
ENC000695 0.444 D0W7WC 0.321
ENC000898 0.417 D0Y4DY 0.292
ENC000185 0.351 D00NJL 0.287
ENC005113 0.351 D01JFT 0.284
ENC000744 0.351 D06RUL 0.270
ENC000294 0.351 D05VIX 0.267
ENC000346 0.342 D06YPU 0.265
ENC001382 0.341 D0H2DQ 0.260
ENC001398 0.337 D07XHO 0.252
ENC000610 0.325 D0H5MB 0.250
*Note: the compound similarity was calculated by RDKIT.