Natural Product: ENC004318

NPs Basic Information

Download MOL File
Name
(2S,3S,4E)-hepta-4,6-diene-2,3-diol
Molecular Formula C7H12O2
IUPAC Name*
(2R,3R,4E)-hepta-4,6-diene-2,3-diol
SMILES
C[C@H]([C@@H](/C=C/C=C)O)O
InChI
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-9H,1H2,2H3/b5-4+/t6-,7-/m1/s1
InChIKey
GNWBKRGDJREVRW-XIMOZBJHSA-N
Synonyms
(2S,3S,4E)-hepta-4,6-diene-2,3-diol
CAS NA
PubChem CID 156581778
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: 128.17 ALogp: 0.6
HBD: 2 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.553

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.552 MDCK Permeability: 0.00003950
Pgp-inhibitor: 0 Pgp-substrate: 0.237
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.191 Plasma Protein Binding (PPB): 15.00%
Volume Distribution (VD): 0.839 Fu: 75.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.078 CYP1A2-substrate: 0.098
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.819
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.945
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.768
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.124

ADMET: Excretion

Clearance (CL): 3.037 Half-life (T1/2): 0.776

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.209
Drug-inuced Liver Injury (DILI): 0.441 AMES Toxicity: 0.571
Rat Oral Acute Toxicity: 0.637 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.693 Carcinogencity: 0.527
Eye Corrosion: 0.537 Eye Irritation: 0.984
Respiratory Toxicity: 0.875
*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.