Natural Product: ENC005378

NPs Basic Information

Download MOL File
Name
diaporthsin F
Molecular Formula C13H20O6
IUPAC Name*
(7-methoxy-2-methyl-5,10-dioxooxecan-4-yl)acetate
SMILES
COC1CCC(=O)OC(C)CC(OC(C)=O)C(=O)C1
InChI
InChI=1S/C13H20O6/c1-8-6-12(19-9(2)14)11(15)7-10(17-3)4-5-13(16)18-8/h8,10,12H,4-7H2,1-3H3/t8-,10+,12-/m1/s1
InChIKey
VWCGFRJVPRKCNX-UBHAPETDSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alpha-acyloxy ketones

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: 272.3 ALogp: 1.0
HBD: 0 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 78.9 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.708

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.508 MDCK Permeability: 0.00006200
Pgp-inhibitor: 0.858 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.973

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.688 Plasma Protein Binding (PPB): 19.90%
Volume Distribution (VD): 0.58 Fu: 70.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.077
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.497
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.239
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.168
CYP3A4-inhibitor: 0.032 CYP3A4-substrate: 0.309

ADMET: Excretion

Clearance (CL): 6.193 Half-life (T1/2): 0.916

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.57
Drug-inuced Liver Injury (DILI): 0.796 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.627
Skin Sensitization: 0.112 Carcinogencity: 0.853
Eye Corrosion: 0.798 Eye Irritation: 0.351
Respiratory Toxicity: 0.021
*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.