Natural Product: ENC005840

NPs Basic Information

Download MOL File
Name
Myrothin F
Molecular Formula C12H18O2
IUPAC Name*
4-ethenyldeca-3,5,7-triene-2,9-diol
SMILES
C=CC(C=CC=CC(C)O)=CC(C)O
InChI
InChI=1S/C12H18O2/c1-4-12(9-11(3)14)8-6-5-7-10(2)13/h4-11,13-14H,1H2,2-3H3/b7-5+,8-6+,12-9+/t10-,11+/m1/s1
InChIKey
NCRBITVCMZMGLH-UWJPKYITSA-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: 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: 194.27 ALogp: 2.0
HBD: 2 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.792 MDCK Permeability: 0.00002400
Pgp-inhibitor: 0 Pgp-substrate: 0.125
Human Intestinal Absorption (HIA): 0.23 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.12

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.833 Plasma Protein Binding (PPB): 74.72%
Volume Distribution (VD): 1.274 Fu: 32.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.052 CYP1A2-substrate: 0.078
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.823
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.571
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.468
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.265

ADMET: Excretion

Clearance (CL): 5.57 Half-life (T1/2): 0.848

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.863
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.93
Rat Oral Acute Toxicity: 0.877 Maximum Recommended Daily Dose: 0.95
Skin Sensitization: 0.965 Carcinogencity: 0.609
Eye Corrosion: 0.014 Eye Irritation: 0.732
Respiratory Toxicity: 0.961
*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.