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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000664 0.597 D04AIT 0.317
ENC005302 0.493 D0FA2O 0.311
ENC003772 0.493 D0K8KX 0.310
ENC001622 0.429 D07MGA 0.306
ENC001518 0.406 D0G4KG 0.288
ENC002517 0.403 D06GCK 0.266
ENC004203 0.400 D02FCQ 0.253
ENC001542 0.397 D02PMO 0.236
ENC004676 0.397 D0Z4XW 0.234
ENC005370 0.397 D06TJJ 0.232
*Note: the compound similarity was calculated by RDKIT.