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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.