Natural Product: ENC000982

NPs Basic Information

Download MOL File
Name
Siderin
Molecular Formula C12H12O4
IUPAC Name*
4,7-dimethoxy-5-methylchromen-2-one
SMILES
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC
InChI
InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3
InChIKey
LLTOPKQGFAAMKH-UHFFFAOYSA-N
Synonyms
siderin; Siderine; 4,7-dimethoxy-5-methylcoumarin; NK2BFZ89XC; 2H-1-Benzopyran-2-one, 4,7-dimethoxy-5-methyl-; 53377-54-1; 4,7-dimethoxy-5-methyl-chromen-2-one; UNII-NK2BFZ89XC; SCHEMBL4274099; DTXSID30968023; 4,7-dimethoxy-5-methyl-2H-chromen-2-one; 4,7-Dimethoxy-5-methyl-2H-1-benzopyran-2-one; Q15427829
CAS 53377-54-1
PubChem CID 185740
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Coumarins and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Coumarins and derivatives

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: 220.22 ALogp: 1.9
HBD: 0 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 44.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.73

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.762 MDCK Permeability: 0.00003190
Pgp-inhibitor: 0.013 Pgp-substrate: 0.361
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.264 Plasma Protein Binding (PPB): 78.86%
Volume Distribution (VD): 0.913 Fu: 16.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.969 CYP1A2-substrate: 0.968
CYP2C19-inhibitor: 0.553 CYP2C19-substrate: 0.799
CYP2C9-inhibitor: 0.174 CYP2C9-substrate: 0.88
CYP2D6-inhibitor: 0.328 CYP2D6-substrate: 0.919
CYP3A4-inhibitor: 0.329 CYP3A4-substrate: 0.395

ADMET: Excretion

Clearance (CL): 10.969 Half-life (T1/2): 0.695

ADMET: Toxicity

hERG Blockers: 0.062 Human Hepatotoxicity (H-HT): 0.302
Drug-inuced Liver Injury (DILI): 0.628 AMES Toxicity: 0.254
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.153
Skin Sensitization: 0.266 Carcinogencity: 0.065
Eye Corrosion: 0.654 Eye Irritation: 0.985
Respiratory Toxicity: 0.207
*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
ENC005000 0.678 D06GCK 0.361
ENC006013 0.619 D0G4KG 0.347
ENC001442 0.552 D0FA2O 0.338
ENC004845 0.545 D09GYT 0.313
ENC003430 0.545 D01XNB 0.276
ENC002205 0.535 D0C6DT 0.276
ENC000962 0.522 D0AO5H 0.275
ENC003879 0.506 D02XJY 0.274
ENC005277 0.500 D06QKV 0.269
ENC002134 0.486 D08SKH 0.268
*Note: the compound similarity was calculated by RDKIT.