Natural Product: ENC001541

NPs Basic Information

Download MOL File
Name
cis,trans-Muconic acid
Molecular Formula C6H6O4
IUPAC Name*
(2Z,4E)-hexa-2,4-dienedioic acid
SMILES
C(=C/C(=O)O)\C=C/C(=O)O
InChI
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+
InChIKey
TXXHDPDFNKHHGW-HSFFGMMNSA-N
Synonyms
cis,trans-muconic acid; (2Z,4E)-hexa-2,4-dienedioic acid; 1119-73-9; Muconic acid, (E,Z)-; (E,Z)-Muconic acid; Muconic acid (2E,4Z)-form [MI]; 2,4-Hexadienedioic acid, (2E,4Z)-; 10Z8SOV21M; (2E,4Z)-2,4-hexadienedioic acid; UNII-10Z8SOV21M; cis-muconic acid; cis,trans muconic acid; starbld0020403; cis,trans-Hexadienedioate; cis,trans-MuconsA currencyure; SCHEMBL820982; CHEBI:27671; DTXSID101304080; ZINC13509058; 2,4-HEXADIENEDIOIC ACID, CIS,TRANS; C03647; Q27103253
CAS 1119-73-9
PubChem CID 5280614
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Medium-chain fatty acids

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: 142.11 ALogp: 0.2
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.448

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.696 MDCK Permeability: 0.00002380
Pgp-inhibitor: 0 Pgp-substrate: 0.04
Human Intestinal Absorption (HIA): 0.305 20% Bioavailability (F20%): 0.082
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.079 Plasma Protein Binding (PPB): 49.07%
Volume Distribution (VD): 0.359 Fu: 36.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.04
CYP2C19-inhibitor: 0.058 CYP2C19-substrate: 0.037
CYP2C9-inhibitor: 0.258 CYP2C9-substrate: 0.1
CYP2D6-inhibitor: 0.05 CYP2D6-substrate: 0.124
CYP3A4-inhibitor: 0.031 CYP3A4-substrate: 0.013

ADMET: Excretion

Clearance (CL): 2.25 Half-life (T1/2): 0.875

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.812
Drug-inuced Liver Injury (DILI): 0.803 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.362 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.843 Carcinogencity: 0.057
Eye Corrosion: 0.979 Eye Irritation: 0.992
Respiratory Toxicity: 0.899
*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
ENC001095 0.643 D06VNK 0.278
ENC005534 0.370 D0G4JI 0.258
ENC003852 0.357 D01GYK 0.250
ENC004112 0.356 D00ENY 0.244
ENC004134 0.311 D0A7MY 0.238
ENC002791 0.293 D0RN2W 0.233
ENC003005 0.286 D0X5SI 0.227
ENC000062 0.278 D0V9EN 0.220
ENC001586 0.270 D05ZGQ 0.220
ENC003253 0.265 D0FG6M 0.219
*Note: the compound similarity was calculated by RDKIT.