Natural Product: ENC005908

NPs Basic Information

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Name
Botryopyrone
Molecular Formula C10H12O5
IUPAC Name*
3-(4-methoxy-6-oxopyran-2-yl)butanoicacid
SMILES
COc1cc(C(C)CC(=O)O)oc(=O)c1
InChI
InChI=1S/C10H12O5/c1-6(3-9(11)12)8-4-7(14-2)5-10(13)15-8/h4-6H,3H2,1-2H3,(H,11,12)/t6-/m1/s1
InChIKey
GXBVESSBUINHIO-ZCFIWIBFSA-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: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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

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

Molecular Weight: 212.2 ALogp: 1.2
HBD: 1 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 76.7 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.821

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.721 MDCK Permeability: 0.00008890
Pgp-inhibitor: 0 Pgp-substrate: 0.045
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.938

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.134 Plasma Protein Binding (PPB): 77.41%
Volume Distribution (VD): 0.252 Fu: 22.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.038 CYP1A2-substrate: 0.66
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.929
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.426
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.12

ADMET: Excretion

Clearance (CL): 10.293 Half-life (T1/2): 0.838

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.66
Drug-inuced Liver Injury (DILI): 0.815 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.132 Maximum Recommended Daily Dose: 0.224
Skin Sensitization: 0.193 Carcinogencity: 0.159
Eye Corrosion: 0.708 Eye Irritation: 0.795
Respiratory Toxicity: 0.077
*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.