Natural Product: ENC006031

NPs Basic Information

Download MOL File
Name
2,6-dimethyl-5-methoxyl-7-hydroxylchromone
Molecular Formula C12H12O4
IUPAC Name*
7-hydroxy-5-methoxy-2,6-dimethylchromen-4-one
SMILES
COc1c(C)c(O)cc2oc(C)cc(=O)c12
InChI
InChI=1S/C12H12O4/c1-6-4-9(14)11-10(16-6)5-8(13)7(2)12(11)15-3/h4-5,13H,1-3H3
InChIKey
ANRJBSBFDBZFIH-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 220.22 ALogp: 2.1
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 59.7 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.802

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.738 MDCK Permeability: 0.00001430
Pgp-inhibitor: 0.001 Pgp-substrate: 0.654
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.083 Plasma Protein Binding (PPB): 87.61%
Volume Distribution (VD): 0.709 Fu: 15.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.966
CYP2C19-inhibitor: 0.363 CYP2C19-substrate: 0.76
CYP2C9-inhibitor: 0.261 CYP2C9-substrate: 0.878
CYP2D6-inhibitor: 0.139 CYP2D6-substrate: 0.861
CYP3A4-inhibitor: 0.16 CYP3A4-substrate: 0.42

ADMET: Excretion

Clearance (CL): 5.935 Half-life (T1/2): 0.594

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.088
Drug-inuced Liver Injury (DILI): 0.412 AMES Toxicity: 0.463
Rat Oral Acute Toxicity: 0.223 Maximum Recommended Daily Dose: 0.444
Skin Sensitization: 0.585 Carcinogencity: 0.06
Eye Corrosion: 0.055 Eye Irritation: 0.953
Respiratory Toxicity: 0.298
*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.