Natural Product: ENC005178

NPs Basic Information

Download MOL File
Name
4-hydroxy-6,9-dimethylisochromen-1-one
Molecular Formula C11H10O3
IUPAC Name*
7-hydroxy-3,5-dimethylisochromen-1-one
SMILES
Cc1cc2c(C)cc(O)cc2c(=O)o1
InChI
InChI=1S/C11H10O3/c1-6-3-8(12)5-10-9(6)4-7(2)14-11(10)13/h3-5,12H,1-2H3
InChIKey
LAPUFWKKGOUUAN-UHFFFAOYSA-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: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 190.2 ALogp: 2.1
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 50.4 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.694

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.715 MDCK Permeability: 0.00001410
Pgp-inhibitor: 0.001 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.45
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.118 Plasma Protein Binding (PPB): 85.85%
Volume Distribution (VD): 0.61 Fu: 13.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.983 CYP1A2-substrate: 0.902
CYP2C19-inhibitor: 0.533 CYP2C19-substrate: 0.277
CYP2C9-inhibitor: 0.196 CYP2C9-substrate: 0.93
CYP2D6-inhibitor: 0.355 CYP2D6-substrate: 0.877
CYP3A4-inhibitor: 0.11 CYP3A4-substrate: 0.196

ADMET: Excretion

Clearance (CL): 7.844 Half-life (T1/2): 0.595

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.167
Drug-inuced Liver Injury (DILI): 0.864 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.115 Maximum Recommended Daily Dose: 0.935
Skin Sensitization: 0.633 Carcinogencity: 0.118
Eye Corrosion: 0.446 Eye Irritation: 0.987
Respiratory Toxicity: 0.347
*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.