Natural Product: ENC001885

NPs Basic Information

Download MOL File
Name
(2E)-2-hexylidene-3-methylbutanedioic acid
Molecular Formula C11H18O4
IUPAC Name*
(2E)-2-hexylidene-3-methylbutanedioic acid
SMILES
CCCCC/C=C(\C(C)C(=O)O)/C(=O)O
InChI
InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+
InChIKey
YTUQECDNJQCQAE-VQHVLOKHSA-N
Synonyms
Piliformic acid; (2E)-2-hexylidene-3-methylbutanedioic acid; 98985-76-3; (2E)-2-hexylidene-3-methyl-butanedioic acid; 2E-hexylidene-3-methyl-butanedioic acid; CHEMBL299246; HY-N10262; CS-0371838; 1-Hexylidene-2-methylethane-1,2-dicarboxylic acid
CAS NA
PubChem CID 6476044
ChEMBL ID CHEMBL299246
*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: 214.26 ALogp: 2.7
HBD: 2 HBA: 4
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.504

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.634 MDCK Permeability: 0.00307406
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.031 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.649 Plasma Protein Binding (PPB): 88.07%
Volume Distribution (VD): 0.295 Fu: 8.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.094
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.093
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.006

ADMET: Excretion

Clearance (CL): 3.364 Half-life (T1/2): 0.858

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.156
Drug-inuced Liver Injury (DILI): 0.063 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.266 Maximum Recommended Daily Dose: 0.004
Skin Sensitization: 0.334 Carcinogencity: 0.02
Eye Corrosion: 0.98 Eye Irritation: 0.989
Respiratory Toxicity: 0.107
*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
ENC005324 1.000 D02GIU 0.360
ENC002991 0.723 D0Y3KG 0.300
ENC004920 0.660 D00ENY 0.280
ENC003534 0.648 D0E4WR 0.276
ENC002150 0.472 D0AY9Q 0.266
ENC005933 0.458 D0X5SI 0.264
ENC005934 0.456 D0Z0MG 0.263
ENC002268 0.424 D0N3NO 0.256
ENC000315 0.364 D06VNK 0.255
ENC001587 0.358 D0UE9X 0.247
*Note: the compound similarity was calculated by RDKIT.