Natural Product: ENC004652

NPs Basic Information

Download MOL File
Name
Daldiniol B
Molecular Formula C12H10O3
IUPAC Name*
4-methoxy-3-(3-oxobut-1-ynyl)benzaldehyde
SMILES
COc1ccc(C=O)cc1C#CC(C)=O
InChI
InChI=1S/C12H10O3/c1-9(14)3-5-11-7-10(8-13)4-6-12(11)15-2/h4,6-8H,1-2H3
InChIKey
DLHHALLWAQYTGT-UHFFFAOYSA-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoyl derivatives
          • Direct Parent: Benzoyl derivatives

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: 202.21 ALogp: 1.4
HBD: 0 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 43.4 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.544

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.482 MDCK Permeability: 0.00001960
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.053 20% Bioavailability (F20%): 0.033
30% Bioavailability (F30%): 0.451

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.585 Plasma Protein Binding (PPB): 75.13%
Volume Distribution (VD): 1.156 Fu: 5.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.922 CYP1A2-substrate: 0.838
CYP2C19-inhibitor: 0.684 CYP2C19-substrate: 0.474
CYP2C9-inhibitor: 0.445 CYP2C9-substrate: 0.73
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.516
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.303

ADMET: Excretion

Clearance (CL): 7.188 Half-life (T1/2): 0.584

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.037
Drug-inuced Liver Injury (DILI): 0.838 AMES Toxicity: 0.846
Rat Oral Acute Toxicity: 0.045 Maximum Recommended Daily Dose: 0.806
Skin Sensitization: 0.945 Carcinogencity: 0.882
Eye Corrosion: 0.986 Eye Irritation: 0.995
Respiratory Toxicity: 0.981
*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.