Natural Product: ENC003548

NPs Basic Information

Download MOL File
Name
Diaporphasine B
Molecular Formula C17H15NO6
IUPAC Name*
methyl 6,7-dimethoxy-3-methyl-10-oxochromeno[3,2-c]pyridine-9-carboxylate
SMILES
CC1=CC2=C(C=N1)C(=O)C3=C(O2)C(=C(C=C3C(=O)OC)OC)OC
InChI
InChI=1S/C17H15NO6/c1-8-5-11-10(7-18-8)14(19)13-9(17(20)23-4)6-12(21-2)15(22-3)16(13)24-11/h5-7H,1-4H3
InChIKey
DSIZIDLZALKUMH-UHFFFAOYSA-N
Synonyms
Diaporphasine B; CHEMBL4104397
CAS NA
PubChem CID 137658545
ChEMBL ID CHEMBL4104397
*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: 329.3 ALogp: 2.1
HBD: 0 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 84.0 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.538

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.611 MDCK Permeability: 0.00003550
Pgp-inhibitor: 0.091 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.505 Plasma Protein Binding (PPB): 72.96%
Volume Distribution (VD): 1.104 Fu: 26.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.677 CYP1A2-substrate: 0.981
CYP2C19-inhibitor: 0.335 CYP2C19-substrate: 0.817
CYP2C9-inhibitor: 0.343 CYP2C9-substrate: 0.861
CYP2D6-inhibitor: 0.085 CYP2D6-substrate: 0.674
CYP3A4-inhibitor: 0.38 CYP3A4-substrate: 0.331

ADMET: Excretion

Clearance (CL): 3.299 Half-life (T1/2): 0.662

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.498
Drug-inuced Liver Injury (DILI): 0.97 AMES Toxicity: 0.483
Rat Oral Acute Toxicity: 0.426 Maximum Recommended Daily Dose: 0.049
Skin Sensitization: 0.123 Carcinogencity: 0.033
Eye Corrosion: 0.004 Eye Irritation: 0.046
Respiratory Toxicity: 0.411
*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.