Natural Product: ENC006051

NPs Basic Information

Download MOL File
Name
asperpyrone
Molecular Formula C14H10O7
IUPAC Name*
2-(2-carboxy-3-hydroxyphenyl)-5-methyl-6-oxopyran-3-carboxylicacid
SMILES
Cc1cc(C(=O)O)c(-c2cccc(O)c2C(=O)O)oc1=O
InChI
InChI=1S/C14H10O7/c1-6-5-8(12(16)17)11(21-14(6)20)7-3-2-4-9(15)10(7)13(18)19/h2-5,15H,1H3,(H,16,17)(H,18,19)
InChIKey
BRURYVZJSBEMPL-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: Benzoic acids and derivat
          • Direct Parent: Salicylic acids

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: 290.23 ALogp: 1.7
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 125.0 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.791

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.845 MDCK Permeability: 0.00000810
Pgp-inhibitor: 0 Pgp-substrate: 0.08
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.074
30% Bioavailability (F30%): 0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.053 Plasma Protein Binding (PPB): 87.62%
Volume Distribution (VD): 0.465 Fu: 7.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.082 CYP1A2-substrate: 0.052
CYP2C19-inhibitor: 0.044 CYP2C19-substrate: 0.034
CYP2C9-inhibitor: 0.214 CYP2C9-substrate: 0.047
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.067
CYP3A4-inhibitor: 0.05 CYP3A4-substrate: 0.02

ADMET: Excretion

Clearance (CL): 0.868 Half-life (T1/2): 0.896

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.904
Drug-inuced Liver Injury (DILI): 0.994 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.002
Skin Sensitization: 0.341 Carcinogencity: 0.031
Eye Corrosion: 0.003 Eye Irritation: 0.41
Respiratory Toxicity: 0.459
*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.