Natural Product: ENC004396

NPs Basic Information

Download MOL File
Name
(3E,5Z,8S,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
Molecular Formula C13H18O2
IUPAC Name*
(3E,5Z,8S,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
SMILES
CC(=O)/C=C/C=C\C[C@H](C/C=C/C=C)O
InChI
InChI=1S/C13H18O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-9,13,15H,1,10-11H2,2H3/b6-4+,8-5-,9-7+/t13-/m0/s1
InChIKey
WLKGLBGVBUEPDA-IGGQVBTJSA-N
Synonyms
(3E,5Z,8S,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
CAS NA
PubChem CID 156582495
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 alcohols
          • Direct Parent: Fatty alcohols

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: 206.28 ALogp: 2.4
HBD: 1 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.512

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.674 MDCK Permeability: 0.00002590
Pgp-inhibitor: 0.001 Pgp-substrate: 0.28
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.439 Plasma Protein Binding (PPB): 48.29%
Volume Distribution (VD): 0.991 Fu: 54.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.599
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.915
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.915
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.169

ADMET: Excretion

Clearance (CL): 6.558 Half-life (T1/2): 0.84

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.772
Drug-inuced Liver Injury (DILI): 0.051 AMES Toxicity: 0.366
Rat Oral Acute Toxicity: 0.858 Maximum Recommended Daily Dose: 0.974
Skin Sensitization: 0.967 Carcinogencity: 0.89
Eye Corrosion: 0.691 Eye Irritation: 0.976
Respiratory Toxicity: 0.963
*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.