Natural Product: ENC002694

NPs Basic Information

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Name
2-(Hydroxymethyl)-3-[(Z)-3-hydroxy-1-propenyl]phenol
Molecular Formula C10H12O3
IUPAC Name*
2-(hydroxymethyl)-3-[(Z)-3-hydroxyprop-1-enyl]phenol
SMILES
C1=CC(=C(C(=C1)O)CO)/C=C\CO
InChI
InChI=1S/C10H12O3/c11-6-2-4-8-3-1-5-10(13)9(8)7-12/h1-5,11-13H,6-7H2/b4-2-
InChIKey
UWZLAEAEQHMERY-RQOWECAXSA-N
Synonyms
Peniciphenol; 2-(Hydroxymethyl)-3-[(Z)-3-hydroxy-1-propenyl]phenol
CAS NA
PubChem CID 46849200
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamyl alcohols
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cinnamyl 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: 180.2 ALogp: 1.0
HBD: 3 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.657

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.407 MDCK Permeability: 0.00011097
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.958 20% Bioavailability (F20%): 0.974
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.049 Plasma Protein Binding (PPB): 23.02%
Volume Distribution (VD): 0.908 Fu: 65.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.493 CYP1A2-substrate: 0.107
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.122
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.1
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.124
CYP3A4-inhibitor: 0.046 CYP3A4-substrate: 0.225

ADMET: Excretion

Clearance (CL): 11.264 Half-life (T1/2): 0.966

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.41
Drug-inuced Liver Injury (DILI): 0.559 AMES Toxicity: 0.498
Rat Oral Acute Toxicity: 0.172 Maximum Recommended Daily Dose: 0.006
Skin Sensitization: 0.605 Carcinogencity: 0.202
Eye Corrosion: 0.017 Eye Irritation: 0.975
Respiratory Toxicity: 0.136
*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.