Natural Product: ENC005221

NPs Basic Information

Download MOL File
Name
11-Oxo-9,12-octadecadienoic acid
Molecular Formula C18H30O3
IUPAC Name*
11-oxooctadeca-9,12-dienoicacid
SMILES
CCCCCC=CC(=O)C=CCCCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15H,2-10,13,16H2,1H3,(H,20,21)/b14-11+,15-12+
InChIKey
PQDJTTDGUJFDQI-LCPPQYOVSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Lineolic acids and deriva
          • Direct Parent: Lineolic acids and deriva

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 294.44 ALogp: 5.1
HBD: 1 HBA: 2
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 54.4 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.345

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.886 MDCK Permeability: 0.00002810
Pgp-inhibitor: 0.008 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.058

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.27 Plasma Protein Binding (PPB): 98.61%
Volume Distribution (VD): 0.426 Fu: 1.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.086 CYP1A2-substrate: 0.18
CYP2C19-inhibitor: 0.072 CYP2C19-substrate: 0.162
CYP2C9-inhibitor: 0.335 CYP2C9-substrate: 0.987
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.207
CYP3A4-inhibitor: 0.054 CYP3A4-substrate: 0.033

ADMET: Excretion

Clearance (CL): 2.704 Half-life (T1/2): 0.861

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.513
Drug-inuced Liver Injury (DILI): 0.026 AMES Toxicity: 0.044
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.668
Skin Sensitization: 0.968 Carcinogencity: 0.708
Eye Corrosion: 0.934 Eye Irritation: 0.963
Respiratory Toxicity: 0.914
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.