Natural Product: ENC002071

NPs Basic Information

Download MOL File
Name
7-Methyl-1,3-dihydro-2-benzofuran-4,5,6-triol
Molecular Formula C9H10O4
IUPAC Name*
7-methyl-1,3-dihydro-2-benzofuran-4,5,6-triol
SMILES
CC1=C2COCC2=C(C(=C1O)O)O
InChI
InChI=1S/C9H10O4/c1-4-5-2-13-3-6(5)8(11)9(12)7(4)10/h10-12H,2-3H2,1H3
InChIKey
VPYMCXHMAIDUNK-UHFFFAOYSA-N
Synonyms
7-methyl-1,3-dihydro-2-benzofuran-4,5,6-triol; 185018-44-4; 7-methyl-1,3-dihydroisobenzofuran-4,5,6-triol; NC-3B; 4,5,6-Isobenzofurantriol, 1,3-dihydro-7-methyl-; CHEMBL4170170; DTXSID10445665; ZINC90375675; AKOS006327724; EN300-269985; 4,5,6-trihydroxy-7-methyl-1,3-dihydroisobenzofuran
CAS 185018-44-4
PubChem CID 10845133
ChEMBL ID CHEMBL4170170
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isocoumarans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarans

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: 182.17 ALogp: 0.4
HBD: 3 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 69.9 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.533

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.947 MDCK Permeability: 0.00000781
Pgp-inhibitor: 0.002 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.964
30% Bioavailability (F30%): 0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.062 Plasma Protein Binding (PPB): 86.21%
Volume Distribution (VD): 0.354 Fu: 8.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.117 CYP1A2-substrate: 0.707
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.108
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.104
CYP2D6-inhibitor: 0.027 CYP2D6-substrate: 0.19
CYP3A4-inhibitor: 0.017 CYP3A4-substrate: 0.089

ADMET: Excretion

Clearance (CL): 6.353 Half-life (T1/2): 0.96

ADMET: Toxicity

hERG Blockers: 0.078 Human Hepatotoxicity (H-HT): 0.282
Drug-inuced Liver Injury (DILI): 0.11 AMES Toxicity: 0.703
Rat Oral Acute Toxicity: 0.122 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.945 Carcinogencity: 0.339
Eye Corrosion: 0.005 Eye Irritation: 0.914
Respiratory Toxicity: 0.086
*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
ENC005415 1.000 D0R6BI 0.205
ENC003333 0.659 D09EBS 0.194
ENC004505 0.659 D07MUN 0.193
ENC004923 0.569 D07MGA 0.185
ENC004506 0.532 D0YH0N 0.182
ENC003016 0.532 D07EXH 0.180
ENC004984 0.532 D0H6QU 0.179
ENC004922 0.492 D04FBR 0.173
ENC004924 0.396 D0K8KX 0.173
ENC001496 0.392 D0Y8ZN 0.171
*Note: the compound similarity was calculated by RDKIT.