Natural Product: ENC003326

NPs Basic Information

Download MOL File
Name
3-[(E)-hept-2-enyl]-2-(hydroxymethyl)-4-(3-methylbut-2-enyl)phenol
Molecular Formula C19H28O2
IUPAC Name*
3-[(E)-hept-2-enyl]-2-(hydroxymethyl)-4-(3-methylbut-2-enyl)phenol
SMILES
CCCC/C=C/CC1=C(C=CC(=C1CO)O)CC=C(C)C
InChI
InChI=1S/C19H28O2/c1-4-5-6-7-8-9-17-16(11-10-15(2)3)12-13-19(21)18(17)14-20/h7-8,10,12-13,20-21H,4-6,9,11,14H2,1-3H3/b8-7+
InChIKey
YLOPCZUEHNWQPL-BQYQJAHWSA-N
Synonyms
NA
CAS NA
PubChem CID 122389748
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzyl alcohols
          • Direct Parent: Benzyl 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: 288.4 ALogp: 6.0
HBD: 2 HBA: 2
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 21 QED Weighted: 0.514

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.664 MDCK Permeability: 0.00003070
Pgp-inhibitor: 0.338 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.939
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.299 Plasma Protein Binding (PPB): 99.60%
Volume Distribution (VD): 4.964 Fu: 1.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.936 CYP1A2-substrate: 0.318
CYP2C19-inhibitor: 0.682 CYP2C19-substrate: 0.112
CYP2C9-inhibitor: 0.385 CYP2C9-substrate: 0.94
CYP2D6-inhibitor: 0.886 CYP2D6-substrate: 0.888
CYP3A4-inhibitor: 0.309 CYP3A4-substrate: 0.138

ADMET: Excretion

Clearance (CL): 7.26 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.361
Drug-inuced Liver Injury (DILI): 0.025 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.9 Carcinogencity: 0.077
Eye Corrosion: 0.004 Eye Irritation: 0.597
Respiratory Toxicity: 0.118
*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.