Natural Product: ENC001442

NPs Basic Information

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Name
5,7-Dimethoxy-4-phenylchromen-2-one
Molecular Formula C17H14O4
IUPAC Name*
5,7-dimethoxy-4-phenylchromen-2-one
SMILES
COC1=CC2=C(C(=CC(=O)O2)C3=CC=CC=C3)C(=C1)OC
InChI
InChI=1S/C17H14O4/c1-19-12-8-14(20-2)17-13(11-6-4-3-5-7-11)10-16(18)21-15(17)9-12/h3-10H,1-2H3
InChIKey
YYLAUZVFWOZLCG-UHFFFAOYSA-N
Synonyms
5,7-Dimethoxy-4-phenyl-chromen-2-one; MLS001049018; 5,7-dimethoxy-4-phenylcoumarin; SMR000387032; 5,7-dimethoxy-4-phenylchromen-2-one; 5,7-dimethoxy-4-phenyl-2H-chromen-2-one; Oprea1_507583; Oprea1_533635; cid_701671; IFLab1_001521; 4-Phenyl-5,7-dimethoxycoumarin; CHEMBL1375826; BDBM69317; ZINC82856; 5,7-dimethoxy-4-phenyl-coumarin; HMS1416F03; HMS2268K15; STK005022; AKOS001629701; 26952-92-1; 5,7-dimethoxy-4-phenyl-1-benzopyran-2-one; AB00600865-08; SR-01000442929; SR-01000442929-1
CAS NA
PubChem CID 701671
ChEMBL ID CHEMBL1375826
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Neoflavonoids
        • Subclass: Neoflavones
          • Direct Parent: Neoflavones

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: 282.29 ALogp: 3.0
HBD: 0 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 44.8 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.675

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.767 MDCK Permeability: 0.00003620
Pgp-inhibitor: 0.991 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.154
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.139 Plasma Protein Binding (PPB): 91.81%
Volume Distribution (VD): 0.845 Fu: 4.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.973 CYP1A2-substrate: 0.962
CYP2C19-inhibitor: 0.943 CYP2C19-substrate: 0.178
CYP2C9-inhibitor: 0.777 CYP2C9-substrate: 0.92
CYP2D6-inhibitor: 0.626 CYP2D6-substrate: 0.921
CYP3A4-inhibitor: 0.784 CYP3A4-substrate: 0.331

ADMET: Excretion

Clearance (CL): 10.016 Half-life (T1/2): 0.445

ADMET: Toxicity

hERG Blockers: 0.219 Human Hepatotoxicity (H-HT): 0.207
Drug-inuced Liver Injury (DILI): 0.817 AMES Toxicity: 0.544
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.521
Skin Sensitization: 0.565 Carcinogencity: 0.21
Eye Corrosion: 0.052 Eye Irritation: 0.953
Respiratory Toxicity: 0.273
*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
ENC002205 0.689 D0R2OA 0.446
ENC000982 0.552 D06GCK 0.372
ENC002853 0.541 D08CCE 0.364
ENC003482 0.463 D09VXM 0.351
ENC001405 0.461 D07JVL 0.345
ENC002759 0.444 D0NS6H 0.343
ENC005618 0.442 D0A1PX 0.341
ENC000962 0.439 D09WKB 0.341
ENC006013 0.439 D04BNP 0.337
ENC002858 0.438 D0J6WW 0.337
*Note: the compound similarity was calculated by RDKIT.