Natural Product: ENC004180

NPs Basic Information

Download MOL File
Name
Phochrodine A
Molecular Formula C14H11NO4
IUPAC Name*
8-hydroxy-2-methyl-5H-chromeno[4,3-b]pyridine-10-carboxylic acid
SMILES
CC1=NC2=C(COC3=CC(=CC(=C32)C(=O)O)O)C=C1
InChI
InChI=1S/C14H11NO4/c1-7-2-3-8-6-19-11-5-9(16)4-10(14(17)18)12(11)13(8)15-7/h2-5,16H,6H2,1H3,(H,17,18)
InChIKey
WNAGJVOBKCGVEO-UHFFFAOYSA-N
Synonyms
Phochrodine A
CAS NA
PubChem CID 146684261
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromenopyridines

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: 257.24 ALogp: 1.6
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 79.6 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.82

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.164 MDCK Permeability: 0.00000753
Pgp-inhibitor: 0.003 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.07

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.041 Plasma Protein Binding (PPB): 92.95%
Volume Distribution (VD): 0.54 Fu: 3.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.086 CYP1A2-substrate: 0.302
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.073 CYP2C9-substrate: 0.085
CYP2D6-inhibitor: 0.063 CYP2D6-substrate: 0.148
CYP3A4-inhibitor: 0.106 CYP3A4-substrate: 0.114

ADMET: Excretion

Clearance (CL): 3.919 Half-life (T1/2): 0.754

ADMET: Toxicity

hERG Blockers: 0.06 Human Hepatotoxicity (H-HT): 0.588
Drug-inuced Liver Injury (DILI): 0.98 AMES Toxicity: 0.053
Rat Oral Acute Toxicity: 0.103 Maximum Recommended Daily Dose: 0.046
Skin Sensitization: 0.067 Carcinogencity: 0.282
Eye Corrosion: 0.004 Eye Irritation: 0.201
Respiratory Toxicity: 0.518
*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.