Natural Product: ENC002745

NPs Basic Information

Download MOL File
Name
(R)-7-Hydroxy-3-((S)-1-hydroxyethyl)-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one
Molecular Formula C13H16O5
IUPAC Name*
(3R)-7-hydroxy-3-[(1S)-1-hydroxyethyl]-5-methoxy-3,4-dimethyl-2-benzofuran-1-one
SMILES
CC1=C(C=C(C2=C1[C@](OC2=O)(C)[C@H](C)O)O)OC
InChI
InChI=1S/C13H16O5/c1-6-9(17-4)5-8(15)10-11(6)13(3,7(2)14)18-12(10)16/h5,7,14-15H,1-4H3/t7-,13-/m0/s1
InChIKey
YKQYIQHWWYVPHK-CPFSXVBKSA-N
Synonyms
CHEBI:67766; (R)-7-Hydroxy-3-((S)-1-hydroxyethyl)-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one; CHEMBL1765567; Q27136244; 3,4-Dimethyl-5-methoxy-7-hydroxy-3beta-[(S)-1-hydroxyethyl]isobenzofuran-1(3H)-one
CAS NA
PubChem CID 52937687
ChEMBL ID CHEMBL1765567
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Benzofuranones
          • Direct Parent: Benzofuranones

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: 252.26 ALogp: 1.9
HBD: 2 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.787

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.717 MDCK Permeability: 0.00001210
Pgp-inhibitor: 0.004 Pgp-substrate: 0.13
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.947 Plasma Protein Binding (PPB): 78.24%
Volume Distribution (VD): 1 Fu: 22.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.824 CYP1A2-substrate: 0.816
CYP2C19-inhibitor: 0.075 CYP2C19-substrate: 0.78
CYP2C9-inhibitor: 0.061 CYP2C9-substrate: 0.714
CYP2D6-inhibitor: 0.047 CYP2D6-substrate: 0.34
CYP3A4-inhibitor: 0.257 CYP3A4-substrate: 0.307

ADMET: Excretion

Clearance (CL): 9.947 Half-life (T1/2): 0.748

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.141
Drug-inuced Liver Injury (DILI): 0.236 AMES Toxicity: 0.167
Rat Oral Acute Toxicity: 0.17 Maximum Recommended Daily Dose: 0.265
Skin Sensitization: 0.463 Carcinogencity: 0.037
Eye Corrosion: 0.086 Eye Irritation: 0.733
Respiratory Toxicity: 0.43
*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
ENC004296 0.732 D07MGA 0.271
ENC004501 0.563 D0C1SF 0.258
ENC004498 0.533 D06GCK 0.247
ENC004500 0.484 D09GYT 0.243
ENC004499 0.484 D0E9CD 0.242
ENC005907 0.439 D0J4IX 0.239
ENC005042 0.429 D0L5FY 0.235
ENC005949 0.419 D05QDC 0.233
ENC005950 0.419 D08CCE 0.230
ENC005951 0.419 D06GIP 0.226
*Note: the compound similarity was calculated by RDKIT.