Natural Product: ENC002626

NPs Basic Information

Download MOL File
Name
5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone
Molecular Formula C17H12O8
IUPAC Name*
6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES
COC1=C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3
InChIKey
BBZORTSKYSEICL-UHFFFAOYSA-N
Synonyms
5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone; SCHEMBL17938762; CHEBI:188082; LMPK12113020; 3-methoxy-6,7-methylenedioxy-5,3' ,4'-trihydroxyflavone; 6-(3,4-Dihydroxyphenyl)-7-methoxy-9-hydroxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one; 6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
CAS NA
PubChem CID 44259872
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Flavonoids
        • Subclass: O-methylated flavonoids
          • Direct Parent: 3-O-methylated flavonoids

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: 2.7
HBD: 3 HBA: 8
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 4
Heavy Atoms: 25 QED Weighted: 0.607

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.915 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.995 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 94.88%
Volume Distribution (VD): 0.671 Fu: 10.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.925 CYP1A2-substrate: 0.376
CYP2C19-inhibitor: 0.41 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.743 CYP2C9-substrate: 0.72
CYP2D6-inhibitor: 0.633 CYP2D6-substrate: 0.302
CYP3A4-inhibitor: 0.607 CYP3A4-substrate: 0.093

ADMET: Excretion

Clearance (CL): 11.131 Half-life (T1/2): 0.774

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.058
Drug-inuced Liver Injury (DILI): 0.976 AMES Toxicity: 0.679
Rat Oral Acute Toxicity: 0.211 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.742 Carcinogencity: 0.698
Eye Corrosion: 0.003 Eye Irritation: 0.911
Respiratory Toxicity: 0.128
*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
ENC003106 0.520 D0K8KX 0.512
ENC001529 0.512 D04AIT 0.422
ENC001751 0.462 D06GCK 0.390
ENC002625 0.453 D07MGA 0.337
ENC001573 0.440 D02FCQ 0.324
ENC005391 0.434 D04TDQ 0.314
ENC001534 0.422 D0L1JW 0.304
ENC002471 0.422 D0AZ8C 0.292
ENC001772 0.418 D0W8WB 0.288
ENC001548 0.407 D0D4HN 0.281
*Note: the compound similarity was calculated by RDKIT.