Natural Product: ENC002150

NPs Basic Information

Download MOL File
Name
Hexylitaconic Acid
Molecular Formula C11H18O4
IUPAC Name*
2-hexyl-3-methylidenebutanedioic acid
SMILES
CCCCCCC(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/h9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
HKMDCNSGDQBQLI-UHFFFAOYSA-N
Synonyms
Hexylitaconic Acid; (-)-Hexylitaconic acid; 2-hexyl-3-methylidenebutanedioic acid; (?)-Hexylitaconic acid; MLS000876945; CHEMBL199341; MEGxm0_000045; SCHEMBL9231241; ACon0_000685; ACon1_001940; 2-Hexyl-3-methylenesuccinic acid; CHEBI:188754; HMS2268D03; BDBM50475573; 2-methylene-3-hexyl-butanedioic acid; BS-1561; NCGC00179983-01; 94513-51-6; SMR000440626; BRD-A85835458-001-01-9; 723302-30-5
CAS NA
PubChem CID 11447214
ChEMBL ID CHEMBL199341
*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: 2.9
HBD: 2 HBA: 4
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.481

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
ENC002268 0.867 D0E4WR 0.345
ENC002389 0.679 D0AY9Q 0.328
ENC001885 0.472 D00ENY 0.306
ENC004866 0.472 D0Y3KG 0.300
ENC005324 0.472 D0D9NY 0.291
ENC000030 0.404 D0Z0MG 0.286
ENC003844 0.393 D0I4DQ 0.286
ENC004060 0.393 D0FD0H 0.286
ENC002444 0.392 D02GIU 0.275
ENC001612 0.383 D06FEA 0.271
*Note: the compound similarity was calculated by RDKIT.