Natural Product: ENC001505

NPs Basic Information

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Name
Citromycin
Molecular Formula C13H10O5
IUPAC Name*
8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]chromen-4-one
SMILES
CC1=CC(=O)C2=C(O1)C3=CC(=C(C=C3OC2)O)O
InChI
InChI=1S/C13H10O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7(12)13(8)18-6/h2-4,15-16H,5H2,1H3
InChIKey
QZZUHPUWIRSQPB-UHFFFAOYSA-N
Synonyms
Citromycin; 37209-30-6; 8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]chromen-4-one; 3V8ST5MC5Z; 8,9-Dihydroxy-2-methyl-4H,5H-pyrano[3,2-c][1]benzopyran-4-one; 8,9-DIHYDROXY-2-METHYL-4H,5H-PYRANO[3,2-C]CHROMEN-4-ONE; 4H,5H-Pyrano(3,2-c)(1)benzopyran-4-one, 8,9-dihydroxy-2-methyl-; 4H,5H-Pyrano[3,2-c][1]benzopyran-4-one, 8,9-dihydroxy-2-methyl-; UNII-3V8ST5MC5Z; CHEMBL253329; DTXSID10190704; Q15410872
CAS 37209-30-6
PubChem CID 3084655
ChEMBL ID CHEMBL253329
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 1-benzopyrans

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: 246.21 ALogp: 1.0
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.698

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.692 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.004 Pgp-substrate: 0.297
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 91.97%
Volume Distribution (VD): 0.611 Fu: 11.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.956 CYP1A2-substrate: 0.868
CYP2C19-inhibitor: 0.091 CYP2C19-substrate: 0.074
CYP2C9-inhibitor: 0.379 CYP2C9-substrate: 0.616
CYP2D6-inhibitor: 0.332 CYP2D6-substrate: 0.696
CYP3A4-inhibitor: 0.13 CYP3A4-substrate: 0.167

ADMET: Excretion

Clearance (CL): 10.078 Half-life (T1/2): 0.841

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.288
Drug-inuced Liver Injury (DILI): 0.959 AMES Toxicity: 0.655
Rat Oral Acute Toxicity: 0.351 Maximum Recommended Daily Dose: 0.316
Skin Sensitization: 0.595 Carcinogencity: 0.233
Eye Corrosion: 0.005 Eye Irritation: 0.84
Respiratory Toxicity: 0.287
*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.