Natural Product: ENC002722

NPs Basic Information

Download MOL File
Name
4,6-Dihydroxy-5-methoxy-7-methylphthalide
Molecular Formula C10H10O5
IUPAC Name*
4,6-dihydroxy-5-methoxy-7-methyl-3H-2-benzofuran-1-one
SMILES
CC1=C2C(=C(C(=C1O)OC)O)COC2=O
InChI
InChI=1S/C10H10O5/c1-4-6-5(3-15-10(6)13)8(12)9(14-2)7(4)11/h11-12H,3H2,1-2H3
InChIKey
ZCHKRHAJKBXPND-UHFFFAOYSA-N
Synonyms
4,6-dihydroxy-5-methoxy-7-methylphthalide
CAS NA
PubChem CID 50991408
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Gallic acid and derivativ

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 210.18 ALogp: 1.0
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.687

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.925 MDCK Permeability: 0.00001640
Pgp-inhibitor: 0.002 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.351 Plasma Protein Binding (PPB): 90.18%
Volume Distribution (VD): 0.767 Fu: 8.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.862 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.047 CYP2C19-substrate: 0.532
CYP2C9-inhibitor: 0.07 CYP2C9-substrate: 0.649
CYP2D6-inhibitor: 0.05 CYP2D6-substrate: 0.271
CYP3A4-inhibitor: 0.067 CYP3A4-substrate: 0.171

ADMET: Excretion

Clearance (CL): 13.088 Half-life (T1/2): 0.912

ADMET: Toxicity

hERG Blockers: 0.055 Human Hepatotoxicity (H-HT): 0.054
Drug-inuced Liver Injury (DILI): 0.443 AMES Toxicity: 0.658
Rat Oral Acute Toxicity: 0.119 Maximum Recommended Daily Dose: 0.051
Skin Sensitization: 0.532 Carcinogencity: 0.124
Eye Corrosion: 0.043 Eye Irritation: 0.924
Respiratory Toxicity: 0.223
*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.