Natural Product: ENC003370

NPs Basic Information

Download MOL File
Name
Nectriapyrone A
Molecular Formula C12H12O4
IUPAC Name*
6,8-dihydroxy-3,4,7-trimethylisochromen-1-one
SMILES
CC1=C(OC(=O)C2=C(C(=C(C=C12)O)C)O)C
InChI
InChI=1S/C12H12O4/c1-5-7(3)16-12(15)10-8(5)4-9(13)6(2)11(10)14/h4,13-14H,1-3H3
InChIKey
QGGJTZWCZBYRQJ-UHFFFAOYSA-N
Synonyms
Nectriapyrone A; (3r,4s)-6,8-dihydroxy-3,4,7-trimethylisocoumarin
CAS NA
PubChem CID 129887842
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 220.22 ALogp: 2.4
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.716

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.848 MDCK Permeability: 0.00001200
Pgp-inhibitor: 0.001 Pgp-substrate: 0.513
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.028 Plasma Protein Binding (PPB): 95.19%
Volume Distribution (VD): 0.447 Fu: 4.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.967 CYP1A2-substrate: 0.953
CYP2C19-inhibitor: 0.169 CYP2C19-substrate: 0.307
CYP2C9-inhibitor: 0.372 CYP2C9-substrate: 0.849
CYP2D6-inhibitor: 0.291 CYP2D6-substrate: 0.492
CYP3A4-inhibitor: 0.134 CYP3A4-substrate: 0.192

ADMET: Excretion

Clearance (CL): 6.027 Half-life (T1/2): 0.614

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.374
Drug-inuced Liver Injury (DILI): 0.934 AMES Toxicity: 0.154
Rat Oral Acute Toxicity: 0.196 Maximum Recommended Daily Dose: 0.81
Skin Sensitization: 0.808 Carcinogencity: 0.094
Eye Corrosion: 0.383 Eye Irritation: 0.959
Respiratory Toxicity: 0.192
*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.