Natural Product: ENC005823

NPs Basic Information

Download MOL File
Name
pinophol F
Molecular Formula C11H16O3
IUPAC Name*
6,7-dihydroxy-2-prop-1-enylocta-2,4-dienal
SMILES
CC=CC(C=O)=CC=CC(O)C(C)O
InChI
InChI=1S/C11H16O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-9,11,13-14H,1-2H3/b5-3-,7-4+,10-6+/t9-,11+/m1/s1
InChIKey
PNXFFHJDTJJMLS-TWSRVPKXSA-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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
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NPs Physi-Chem Properties

Molecular Weight: 196.25 ALogp: 1.0
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.397

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.485 MDCK Permeability: 0.00003410
Pgp-inhibitor: 0.01 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.097 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.974 Plasma Protein Binding (PPB): 51.39%
Volume Distribution (VD): 0.578 Fu: 60.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.102 CYP1A2-substrate: 0.456
CYP2C19-inhibitor: 0.071 CYP2C19-substrate: 0.518
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.11
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.143
CYP3A4-inhibitor: 0.175 CYP3A4-substrate: 0.215

ADMET: Excretion

Clearance (CL): 6.702 Half-life (T1/2): 0.839

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.04
Drug-inuced Liver Injury (DILI): 0.244 AMES Toxicity: 0.877
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.041
Skin Sensitization: 0.959 Carcinogencity: 0.034
Eye Corrosion: 0.985 Eye Irritation: 0.99
Respiratory Toxicity: 0.775
*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.