Natural Product: ENC001522

NPs Basic Information

Download MOL File
Name
Methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
Molecular Formula C18H18O8
IUPAC Name*
methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
SMILES
CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)OC)O
InChI
InChI=1S/C18H18O8/c1-9-5-12(20)15(18(22)25-4)13(6-9)26-16-11(17(21)24-3)7-10(19)8-14(16)23-2/h5-8,19-20H,1-4H3
InChIKey
KYDNOVLBVBYOSW-UHFFFAOYSA-N
Synonyms
Methyl Asterrate; methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate; 59170-17-1; CHEMBL451989; MEGxm0_000386; ACon0_000931; ACon1_000170; CHEBI:181231; DTXSID901346989; ZINC605688; NCGC00180813-01; Methyl asterrate, >=95% (LC/MS-UV); L007435; BRD-K81747381-001-01-0; NCGC00180813-03!methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
CAS 59170-17-1
PubChem CID 5249326
ChEMBL ID CHEMBL451989
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

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: 362.3 ALogp: 3.3
HBD: 2 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 112.0 Aromatic Rings: 2
Heavy Atoms: 26 QED Weighted: 0.777

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.854 MDCK Permeability: 0.00002060
Pgp-inhibitor: 0.013 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.171 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.098

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.141 Plasma Protein Binding (PPB): 95.39%
Volume Distribution (VD): 0.605 Fu: 8.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.952 CYP1A2-substrate: 0.89
CYP2C19-inhibitor: 0.921 CYP2C19-substrate: 0.14
CYP2C9-inhibitor: 0.767 CYP2C9-substrate: 0.895
CYP2D6-inhibitor: 0.649 CYP2D6-substrate: 0.66
CYP3A4-inhibitor: 0.767 CYP3A4-substrate: 0.227

ADMET: Excretion

Clearance (CL): 12.523 Half-life (T1/2): 0.85

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.455 AMES Toxicity: 0.063
Rat Oral Acute Toxicity: 0.28 Maximum Recommended Daily Dose: 0.768
Skin Sensitization: 0.359 Carcinogencity: 0.014
Eye Corrosion: 0.005 Eye Irritation: 0.773
Respiratory Toxicity: 0.351
*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
ENC001490 0.827 D06GCK 0.337
ENC002526 0.795 D09DHY 0.304
ENC002663 0.795 D04OSE 0.292
ENC006015 0.772 D07MGA 0.284
ENC002381 0.750 D02LZB 0.283
ENC002468 0.713 D0A8FB 0.276
ENC005978 0.713 D00WVW 0.273
ENC005170 0.682 D0Y7TS 0.272
ENC005416 0.675 D0D4HN 0.270
ENC001415 0.636 D0NJ3V 0.270
*Note: the compound similarity was calculated by RDKIT.