Natural Product: ENC001496

NPs Basic Information

Download MOL File
Name
Flavipin
Molecular Formula C9H8O5
IUPAC Name*
3,4,5-trihydroxy-6-methylphthalaldehyde
SMILES
CC1=C(C(=C(C(=C1O)O)O)C=O)C=O
InChI
InChI=1S/C9H8O5/c1-4-5(2-10)6(3-11)8(13)9(14)7(4)12/h2-3,12-14H,1H3
InChIKey
COJARPHAKVBMFD-UHFFFAOYSA-N
Synonyms
Flavipin; DTXSID50197479; HY-N10295; CS-0373679
CAS 483-53-4
PubChem CID 3083587
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Benzenetriols and derivat
          • Direct Parent: Pyrogallols and derivativ

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: 196.16 ALogp: 0.7
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 94.8 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.487

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.222 MDCK Permeability: 0.00000315
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.661
30% Bioavailability (F30%): 0.848

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.039 Plasma Protein Binding (PPB): 92.93%
Volume Distribution (VD): 0.684 Fu: 4.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.132 CYP1A2-substrate: 0.075
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.344
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.166
CYP3A4-inhibitor: 0.025 CYP3A4-substrate: 0.072

ADMET: Excretion

Clearance (CL): 6.563 Half-life (T1/2): 0.906

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.023
Drug-inuced Liver Injury (DILI): 0.054 AMES Toxicity: 0.485
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.647
Skin Sensitization: 0.839 Carcinogencity: 0.033
Eye Corrosion: 0.987 Eye Irritation: 0.935
Respiratory Toxicity: 0.954
*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.