NPs Basic Information

Name
4,5,6-Trihydroxy-7-methylphthalide
Molecular Formula C9H8O5
IUPAC Name*
4,5,6-trihydroxy-7-methyl-3H-2-benzofuran-1-one
SMILES
CC1=C2C(=C(C(=C1O)O)O)COC2=O
InChI
InChI=1S/C9H8O5/c1-3-5-4(2-14-9(5)13)7(11)8(12)6(3)10/h10-12H,2H2,1H3
InChIKey
RABLYBQDMDORFH-UHFFFAOYSA-N
Synonyms
4,5,6-trihydroxy-7-methylphthalide; 4,5,6-Trihydroxy-7-methyl-1,3-dihydroisobenzofuran-1-one
CAS NA
PubChem CID 10420195
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 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

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 Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 196.16 ALogp: 0.6
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.308 MDCK Permeability: 0.00000524
Pgp-inhibitor: 0.001 Pgp-substrate: 0.03
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.218
30% Bioavailability (F30%): 0.101

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.013 Plasma Protein Binding (PPB): 97.23%
Volume Distribution (VD): 0.472 Fu: 9.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.143 CYP1A2-substrate: 0.229
CYP2C19-inhibitor: 0.015 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.281 CYP2C9-substrate: 0.173
CYP2D6-inhibitor: 0.059 CYP2D6-substrate: 0.159
CYP3A4-inhibitor: 0.021 CYP3A4-substrate: 0.045

ADMET: Excretion

Clearance (CL): 15.775 Half-life (T1/2): 0.934

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.19
Drug-inuced Liver Injury (DILI): 0.319 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.162 Maximum Recommended Daily Dose: 0.068
Skin Sensitization: 0.94 Carcinogencity: 0.716
Eye Corrosion: 0.459 Eye Irritation: 0.911
Respiratory Toxicity: 0.13
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC004984 1.000 D04FBR 0.253
ENC004506 1.000 D07MGA 0.241
ENC003016 0.805 D07AHW 0.214
ENC002722 0.674 D0K8KX 0.213
ENC003029 0.609 D04AIT 0.203
ENC004504 0.604 D0R6BI 0.200
ENC004362 0.571 D0YH0N 0.192
ENC003354 0.571 D0WY9N 0.190
ENC005415 0.532 D0H6QU 0.190
ENC004924 0.520 D0N0OU 0.189
*Note: the compound similarity was calculated by RDKIT.