Natural Product: ENC005373

NPs Basic Information

Download MOL File
Name
diaporthsin A
Molecular Formula C10H16O3
IUPAC Name*
4-hydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILES
CC1CC(O)CC=CCCC(=O)O1
InChI
InChI=1S/C10H16O3/c1-8-7-9(11)5-3-2-4-6-10(12)13-8/h2-3,8-9,11H,4-7H2,1H3/b3-2+/t8-,9+/m1/s1
InChIKey
OZVQGKLKHXNYBY-ALCGYSGWSA-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: Oxocins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxocins

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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: 184.23 ALogp: 1.4
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.462

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.449 MDCK Permeability: 0.00081790
Pgp-inhibitor: 0 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.94

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.789 Plasma Protein Binding (PPB): 37.33%
Volume Distribution (VD): 1.354 Fu: 55.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.091 CYP1A2-substrate: 0.102
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.326
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.819
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.173
CYP3A4-inhibitor: 0.065 CYP3A4-substrate: 0.21

ADMET: Excretion

Clearance (CL): 13.25 Half-life (T1/2): 0.848

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.06
Drug-inuced Liver Injury (DILI): 0.028 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.712
Skin Sensitization: 0.945 Carcinogencity: 0.929
Eye Corrosion: 0.932 Eye Irritation: 0.921
Respiratory Toxicity: 0.059
*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.