Natural Product: ENC005111

NPs Basic Information

Download MOL File
Name
isotalaroflavone
Molecular Formula C14H12O6
IUPAC Name*
2',7-dihydroxy-5-methoxy-3'-methylspiro[2-benzofuran-3,4'-cyclopent-2-ene]-1,1'-dione
SMILES
COc1cc(O)c2c(c1)C1(CC(=O)C(O)=C1C)OC2=O
InChI
InChI=1S/C14H12O6/c1-6-12(17)10(16)5-14(6)8-3-7(19-2)4-9(15)11(8)13(18)20-14/h3-4,15,17H,5H2,1-2H3
InChIKey
AVUOLDIJNVHWNL-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: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Benzofuranones
          • Direct Parent: Benzofuranones

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: 276.24 ALogp: 1.6
HBD: 2 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.763

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.788 MDCK Permeability: 0.00002210
Pgp-inhibitor: 0.011 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.067 20% Bioavailability (F20%): 0.049
30% Bioavailability (F30%): 0.76

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.109 Plasma Protein Binding (PPB): 78.97%
Volume Distribution (VD): 0.521 Fu: 11.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.796 CYP1A2-substrate: 0.75
CYP2C19-inhibitor: 0.333 CYP2C19-substrate: 0.418
CYP2C9-inhibitor: 0.225 CYP2C9-substrate: 0.627
CYP2D6-inhibitor: 0.104 CYP2D6-substrate: 0.294
CYP3A4-inhibitor: 0.555 CYP3A4-substrate: 0.245

ADMET: Excretion

Clearance (CL): 11.229 Half-life (T1/2): 0.372

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.1
Drug-inuced Liver Injury (DILI): 0.541 AMES Toxicity: 0.176
Rat Oral Acute Toxicity: 0.156 Maximum Recommended Daily Dose: 0.238
Skin Sensitization: 0.463 Carcinogencity: 0.06
Eye Corrosion: 0.006 Eye Irritation: 0.803
Respiratory Toxicity: 0.364
*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.