Natural Product: ENC003537

NPs Basic Information

Download MOL File
Name
Diaporphasine C
Molecular Formula C18H15NO7
IUPAC Name*
methyl 6-acetyloxy-7-methoxy-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(=O)C
InChI
InChI=1S/C18H15NO7/c1-8-5-12-11(7-19-8)15(21)14-10(18(22)24-4)6-13(23-3)16(17(14)26-12)25-9(2)20/h5-7H,1-4H3
InChIKey
DPALMJMZXLVEDD-UHFFFAOYSA-N
Synonyms
Diaporphasine C; CHEMBL4069446
CAS NA
PubChem CID 137634260
ChEMBL ID CHEMBL4069446
*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: 357.3 ALogp: 1.9
HBD: 0 HBA: 8
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 101.0 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.4

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.656 MDCK Permeability: 0.00004140
Pgp-inhibitor: 0.25 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.033

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.322 Plasma Protein Binding (PPB): 74.21%
Volume Distribution (VD): 1.253 Fu: 26.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.678 CYP1A2-substrate: 0.969
CYP2C19-inhibitor: 0.37 CYP2C19-substrate: 0.373
CYP2C9-inhibitor: 0.541 CYP2C9-substrate: 0.794
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.465
CYP3A4-inhibitor: 0.384 CYP3A4-substrate: 0.202

ADMET: Excretion

Clearance (CL): 2.207 Half-life (T1/2): 0.72

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.238
Drug-inuced Liver Injury (DILI): 0.964 AMES Toxicity: 0.201
Rat Oral Acute Toxicity: 0.82 Maximum Recommended Daily Dose: 0.09
Skin Sensitization: 0.499 Carcinogencity: 0.038
Eye Corrosion: 0.004 Eye Irritation: 0.085
Respiratory Toxicity: 0.488
*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.