Natural Product: ENC000723

NPs Basic Information

Download MOL File
Name
Icosanal
Molecular Formula C20H40O
IUPAC Name*
icosanal
SMILES
CCCCCCCCCCCCCCCCCCCC=O
InChI
InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h20H,2-19H2,1H3
InChIKey
FWBUWJHWAKTPHI-UHFFFAOYSA-N
Synonyms
Icosanal; Eicosanal; 2400-66-0; ALDEHYDE C-20; 12001-36-4; Didecyl aldehyde; ZNJ1NXP04J; EINECS 219-275-5; UNII-ZNJ1NXP04J; AI3-24217; Eicosanal-; N-EICOSANAL; EICOSYL ALDEHYDE; 1-EICOSANAL; SCHEMBL154928; DTXSID00178733; CAA40066; LMFA06000250; ZINC59725627; AKOS032950020; CS-W004308; AS-56043; [(2,4-dimethylphenyl)amino](oxo)aceticacid; FT-0607716; H11190; J-521482; Q27295787
CAS 2400-66-0
PubChem CID 75458
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 aldehydes
          • Direct Parent: Fatty aldehydes

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: 296.5 ALogp: 9.2
HBD: 0 HBA: 1
Rotatable Bonds: 18 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.193

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.017 MDCK Permeability: 0.00000894
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.933
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.263 Plasma Protein Binding (PPB): 97.45%
Volume Distribution (VD): 3.897 Fu: 1.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.122 CYP1A2-substrate: 0.175
CYP2C19-inhibitor: 0.278 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.08 CYP2C9-substrate: 0.954
CYP2D6-inhibitor: 0.499 CYP2D6-substrate: 0.072
CYP3A4-inhibitor: 0.211 CYP3A4-substrate: 0.03

ADMET: Excretion

Clearance (CL): 3.74 Half-life (T1/2): 0.076

ADMET: Toxicity

hERG Blockers: 0.47 Human Hepatotoxicity (H-HT): 0.009
Drug-inuced Liver Injury (DILI): 0.216 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.981 Carcinogencity: 0.071
Eye Corrosion: 0.995 Eye Irritation: 0.933
Respiratory Toxicity: 0.962
*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
ENC000923 0.871 D00AOJ 0.707
ENC000715 0.812 D07ILQ 0.571
ENC000745 0.803 D00FGR 0.528
ENC000285 0.803 D0Z5SM 0.513
ENC000357 0.771 D0O1PH 0.477
ENC000430 0.768 D00STJ 0.446
ENC000431 0.768 D05ATI 0.440
ENC000589 0.758 D0T9TJ 0.371
ENC000429 0.758 D0P1RL 0.333
ENC000428 0.758 D00MLW 0.318
*Note: the compound similarity was calculated by RDKIT.