Natural Product: ENC001772

NPs Basic Information

Download MOL File
Name
Quercetin 7,3',4'-trimethyl ether
Molecular Formula C18H16O7
IUPAC Name*
2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)OC
InChI
InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3
InChIKey
OEEUHNAUMMATJT-UHFFFAOYSA-N
Synonyms
6068-80-0; Quercetin 7,3',4'-trimethyl ether; 3',4',7-Trimethylquercetin; 3,5-Dihydroxy-7,3',4'-trimethoxyflavone; 347TRIMETHOXYQUERCETIN; 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one; 3',4',7-TRIMETHOXYQUERCETIN; CHEBI:70024; 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one; 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-Benzopyran-4-one; SCHEMBL1250547; CHEMBL1689343; DTXSID00976115; HY-N7641; LMPK12112658; 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-; 3,5-dihydroxy-3',4',7-trimethoxyflavone; CS-0134915; Q27138366
CAS 6068-80-0
PubChem CID 5748558
ChEMBL ID CHEMBL1689343
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Flavonoids
        • Subclass: Flavones
          • Direct Parent: Flavonols

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: 344.3 ALogp: 2.5
HBD: 2 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 94.4 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.744

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.849 MDCK Permeability: 0.00002350
Pgp-inhibitor: 0.995 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.006 Plasma Protein Binding (PPB): 89.53%
Volume Distribution (VD): 0.832 Fu: 11.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.932 CYP1A2-substrate: 0.961
CYP2C19-inhibitor: 0.535 CYP2C19-substrate: 0.093
CYP2C9-inhibitor: 0.714 CYP2C9-substrate: 0.889
CYP2D6-inhibitor: 0.551 CYP2D6-substrate: 0.894
CYP3A4-inhibitor: 0.64 CYP3A4-substrate: 0.213

ADMET: Excretion

Clearance (CL): 5.119 Half-life (T1/2): 0.792

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.149
Drug-inuced Liver Injury (DILI): 0.974 AMES Toxicity: 0.541
Rat Oral Acute Toxicity: 0.114 Maximum Recommended Daily Dose: 0.264
Skin Sensitization: 0.236 Carcinogencity: 0.034
Eye Corrosion: 0.004 Eye Irritation: 0.341
Respiratory Toxicity: 0.244
*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
ENC001405 0.527 D06GCK 0.663
ENC001529 0.518 D0K8KX 0.518
ENC001751 0.517 D04AIT 0.366
ENC002205 0.506 D0NJ3V 0.359
ENC005647 0.500 D07MGA 0.340
ENC002134 0.500 D02LZB 0.333
ENC002523 0.494 D0Y7TS 0.321
ENC001750 0.494 D09DHY 0.319
ENC005522 0.484 D01FFA 0.312
ENC001631 0.483 D0W7JZ 0.311
*Note: the compound similarity was calculated by RDKIT.