Natural Product: ENC001857

NPs Basic Information

Download MOL File
Name
(Z)-7-[(2R,3S)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
Molecular Formula C20H32O3
IUPAC Name*
(Z)-7-[(2R,3S)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
SMILES
CCCCC/C=C/C/C=C\C[C@H]1[C@H](O1)C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,12-9-,13-10-/t18-,19+/m0/s1
InChIKey
DBWQSCSXHFNTMO-YCBVFNAUSA-N
Synonyms
8(9)-EET; 82864-43-5; 5-Heptenoic acid, 7-(3-(2,5-undecadienyl)oxiranyl)-, (2alpha(Z),3alpha(2Z,5Z))-
CAS 82864-43-5
PubChem CID 6440706
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: Long-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: 320.5 ALogp: 5.4
HBD: 1 HBA: 3
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 49.8 Aromatic Rings: 1
Heavy Atoms: 23 QED Weighted: 0.256

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.119 MDCK Permeability: 0.00003470
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.053 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.004 Plasma Protein Binding (PPB): 99.60%
Volume Distribution (VD): 0.425 Fu: 0.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.038 CYP1A2-substrate: 0.672
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.147
CYP2C9-inhibitor: 0.184 CYP2C9-substrate: 0.987
CYP2D6-inhibitor: 0.031 CYP2D6-substrate: 0.888
CYP3A4-inhibitor: 0.076 CYP3A4-substrate: 0.059

ADMET: Excretion

Clearance (CL): 2.525 Half-life (T1/2): 0.91

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.358
Drug-inuced Liver Injury (DILI): 0.007 AMES Toxicity: 0.045
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.554
Skin Sensitization: 0.96 Carcinogencity: 0.623
Eye Corrosion: 0.198 Eye Irritation: 0.598
Respiratory Toxicity: 0.811
*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
ENC001094 0.654 D0UE9X 0.685
ENC001584 0.597 D0O1TC 0.633
ENC001535 0.597 D06FEA 0.406
ENC001549 0.557 D0O1PH 0.404
ENC001661 0.556 D0OR6A 0.387
ENC001945 0.523 D09SRR 0.382
ENC001554 0.500 D0Q5XX 0.364
ENC001920 0.500 D0G2MW 0.364
ENC001605 0.482 D04RGA 0.360
ENC001660 0.482 D07PCI 0.353
*Note: the compound similarity was calculated by RDKIT.