Natural Product: ENC002742

NPs Basic Information

Download MOL File
Name
(+)-Microdiplodiasone
Molecular Formula C14H14O6
IUPAC Name*
(2R)-5,7-dihydroxy-2-methyl-2-[(2R)-5-oxooxolan-2-yl]-3H-chromen-4-one
SMILES
C[C@@]1(CC(=O)C2=C(C=C(C=C2O1)O)O)[C@H]3CCC(=O)O3
InChI
InChI=1S/C14H14O6/c1-14(11-2-3-12(18)19-11)6-9(17)13-8(16)4-7(15)5-10(13)20-14/h4-5,11,15-16H,2-3,6H2,1H3/t11-,14-/m1/s1
InChIKey
KYUNATJAFQPBJE-BXUZGUMPSA-N
Synonyms
Microdiplodiasone; (+)-microdiplodiasone; CHEBI:68284; CHEMBL1765410; (2R,9R)-(+)-microdiplodiasone; Q27136778; (2R)-5,7-dihydroxy-2-methyl-2-[(2R)-5-oxotetrahydrofuran-2-yl]-2,3-dihydro-4H-chromen-4-one
CAS NA
PubChem CID 52937071
ChEMBL ID CHEMBL1765410
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 278.26 ALogp: 1.5
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: 0.764

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.92 MDCK Permeability: 0.00000734
Pgp-inhibitor: 0.005 Pgp-substrate: 0.428
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.707
30% Bioavailability (F30%): 0.828

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.273 Plasma Protein Binding (PPB): 71.62%
Volume Distribution (VD): 0.821 Fu: 29.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.728 CYP1A2-substrate: 0.23
CYP2C19-inhibitor: 0.271 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.36 CYP2C9-substrate: 0.875
CYP2D6-inhibitor: 0.574 CYP2D6-substrate: 0.408
CYP3A4-inhibitor: 0.647 CYP3A4-substrate: 0.195

ADMET: Excretion

Clearance (CL): 8.768 Half-life (T1/2): 0.853

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.244
Drug-inuced Liver Injury (DILI): 0.912 AMES Toxicity: 0.089
Rat Oral Acute Toxicity: 0.158 Maximum Recommended Daily Dose: 0.517
Skin Sensitization: 0.163 Carcinogencity: 0.434
Eye Corrosion: 0.004 Eye Irritation: 0.062
Respiratory Toxicity: 0.252
*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.