Natural Product: ENC001362

NPs Basic Information

Download MOL File
Name
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-3,5,6-trimethyl-
Molecular Formula C9H10O3
IUPAC Name*
4-hydroxy-3,5,6-trimethylcyclohexa-3,5-diene-1,2-dione
SMILES
CC1=C(C(=O)C(=O)C(=C1O)C)C
InChI
InChI=1S/C9H10O3/c1-4-5(2)8(11)9(12)6(3)7(4)10/h10H,1-3H3
InChIKey
WNWMTNXEYZAXOB-UHFFFAOYSA-N
Synonyms
SCHEMBL7287351; DTXSID201016321; 2913-43-1; 2-Hydroxy-3,5,6-trimethyl-1,4-quinone; 2,3,5-Trimethyl-6-hydroxy-1,4-benzoquinone; 2-Hydroxy-3,5,6-trimethylbenzo-1,4-quinone #; methyl-6-hydroxy-3,5-dimethyl-1,4-benzoquinone; 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-3,5,6-trimethyl-
CAS 2913-43-1
PubChem CID 597139
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: O-benzoquinones

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: 166.17 ALogp: 0.4
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 54.4 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.441

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.134 MDCK Permeability: 0.00000799
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.979
30% Bioavailability (F30%): 0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.04 Plasma Protein Binding (PPB): 92.79%
Volume Distribution (VD): 0.83 Fu: 8.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.702 CYP1A2-substrate: 0.405
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.096
CYP2C9-inhibitor: 0.078 CYP2C9-substrate: 0.396
CYP2D6-inhibitor: 0.043 CYP2D6-substrate: 0.204
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.109

ADMET: Excretion

Clearance (CL): 12.176 Half-life (T1/2): 0.924

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.088
Drug-inuced Liver Injury (DILI): 0.588 AMES Toxicity: 0.321
Rat Oral Acute Toxicity: 0.181 Maximum Recommended Daily Dose: 0.24
Skin Sensitization: 0.92 Carcinogencity: 0.39
Eye Corrosion: 0.012 Eye Irritation: 0.9
Respiratory Toxicity: 0.593
*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
ENC002196 0.481 D0MM8N 0.231
ENC003525 0.465 D03GET 0.222
ENC000670 0.465 D0FA2O 0.222
ENC005958 0.429 D0H6VY 0.222
ENC002293 0.419 D0N0OU 0.217
ENC003505 0.344 D0B9EJ 0.210
ENC000909 0.341 D0Y0GH 0.203
ENC000116 0.333 D0K7LU 0.197
ENC000788 0.311 D0B3HD 0.196
ENC002805 0.305 D0U4VT 0.196
*Note: the compound similarity was calculated by RDKIT.