Natural Product: ENC004247

NPs Basic Information

Download MOL File
Name
Aplojaveediin B
Molecular Formula C13H18O4
IUPAC Name*
2,6-dihydroxy-4-(5-hydroxypentyl)-3-methylbenzaldehyde
SMILES
CC1=C(C(=C(C=C1CCCCCO)O)C=O)O
InChI
InChI=1S/C13H18O4/c1-9-10(5-3-2-4-6-14)7-12(16)11(8-15)13(9)17/h7-8,14,16-17H,2-6H2,1H3
InChIKey
CSLRUQFXTRFIRS-UHFFFAOYSA-N
Synonyms
Aplojaveediin B; CHEMBL4634875
CAS NA
PubChem CID 156014455
ChEMBL ID CHEMBL4634875
*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: 238.28 ALogp: 2.4
HBD: 3 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.525

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.779 MDCK Permeability: 0.00001820
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.307 20% Bioavailability (F20%): 0.992
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.568 Plasma Protein Binding (PPB): 87.13%
Volume Distribution (VD): 0.736 Fu: 10.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.813 CYP1A2-substrate: 0.478
CYP2C19-inhibitor: 0.09 CYP2C19-substrate: 0.157
CYP2C9-inhibitor: 0.069 CYP2C9-substrate: 0.68
CYP2D6-inhibitor: 0.097 CYP2D6-substrate: 0.251
CYP3A4-inhibitor: 0.097 CYP3A4-substrate: 0.103

ADMET: Excretion

Clearance (CL): 10.087 Half-life (T1/2): 0.831

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.029
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.288
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.352
Skin Sensitization: 0.92 Carcinogencity: 0.054
Eye Corrosion: 0.848 Eye Irritation: 0.972
Respiratory Toxicity: 0.841
*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.