Natural Product: ENC002043

NPs Basic Information

Download MOL File
Name
3-O-methylfunicone
Molecular Formula C20H20O8
IUPAC Name*
methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate
SMILES
C/C=C/C1=C(C(=O)C(=CO1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC)OC
InChI
InChI=1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+
InChIKey
WGLRJONCGNNMKL-VOTSOKGWSA-N
Synonyms
3-O-methylfunicone; CHEMBL3593571; Methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate; Methylfunicone; SCHEMBL902950; MEGxm0_000103; ACon0_000934; ACon1_000360; DTXSID801045493; BDBM50104668; ZINC31156764; Q15410219; NCGC00169150-03!methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate
CAS NA
PubChem CID 10548301
ChEMBL ID CHEMBL3593571
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Aryl-phenylketones

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: 388.4 ALogp: 2.7
HBD: 0 HBA: 8
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 97.4 Aromatic Rings: 2
Heavy Atoms: 28 QED Weighted: 0.525

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.624 MDCK Permeability: 0.00003540
Pgp-inhibitor: 0.987 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.038 20% Bioavailability (F20%): 0.037
30% Bioavailability (F30%): 0.929

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.228 Plasma Protein Binding (PPB): 74.25%
Volume Distribution (VD): 0.6 Fu: 17.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.759 CYP1A2-substrate: 0.96
CYP2C19-inhibitor: 0.815 CYP2C19-substrate: 0.346
CYP2C9-inhibitor: 0.819 CYP2C9-substrate: 0.876
CYP2D6-inhibitor: 0.269 CYP2D6-substrate: 0.833
CYP3A4-inhibitor: 0.751 CYP3A4-substrate: 0.319

ADMET: Excretion

Clearance (CL): 7.598 Half-life (T1/2): 0.588

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.522
Drug-inuced Liver Injury (DILI): 0.934 AMES Toxicity: 0.11
Rat Oral Acute Toxicity: 0.419 Maximum Recommended Daily Dose: 0.107
Skin Sensitization: 0.258 Carcinogencity: 0.222
Eye Corrosion: 0.003 Eye Irritation: 0.104
Respiratory Toxicity: 0.526
*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
ENC003039 0.817 D09DHY 0.322
ENC003306 0.767 D02LZB 0.302
ENC001897 0.709 D0A8FB 0.283
ENC003307 0.596 D06GCK 0.283
ENC005979 0.505 D0G8NJ 0.280
ENC004340 0.486 D0J4JM 0.274
ENC004806 0.474 D01FFA 0.271
ENC005977 0.465 D0C1SF 0.270
ENC005931 0.440 D09HDR 0.266
ENC002468 0.430 D0G4KG 0.265
*Note: the compound similarity was calculated by RDKIT.