Natural Product: ENC005694

NPs Basic Information

Download MOL File
Name
catenioblin A
Molecular Formula C8H12O3
IUPAC Name*
5-hydroxy-6-prop-1-enyloxan-2-one
SMILES
CC=CC1OC(=O)CCC1O
InChI
InChI=1S/C8H12O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3/b3-2+/t6?,7-/m0/s1
InChIKey
XHWPZABMNVJLTL-UIEOPMBQSA-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: Lactones
        • Subclass: Delta valerolactones
          • Direct Parent: Delta valerolactones

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
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NPs Physi-Chem Properties

Molecular Weight: 156.18 ALogp: 0.6
HBD: 1 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.455

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.414 MDCK Permeability: 0.00016931
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.242 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.847

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.821 Plasma Protein Binding (PPB): 20.65%
Volume Distribution (VD): 1.039 Fu: 68.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.07 CYP1A2-substrate: 0.147
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.491
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.738
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.22
CYP3A4-inhibitor: 0.035 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 9.432 Half-life (T1/2): 0.866

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.071
Drug-inuced Liver Injury (DILI): 0.183 AMES Toxicity: 0.059
Rat Oral Acute Toxicity: 0.069 Maximum Recommended Daily Dose: 0.047
Skin Sensitization: 0.243 Carcinogencity: 0.31
Eye Corrosion: 0.022 Eye Irritation: 0.186
Respiratory Toxicity: 0.049
*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.