Natural Product: ENC003504

NPs Basic Information

Download MOL File
Name
5,8-dihydroxy-10-methoxy-2-methyl-4H-benzo[h]chromen-4-one
Molecular Formula C15H12O5
IUPAC Name*
4,5-dihydroxy-10-methoxy-2-methylbenzo[h]chromen-8-one
SMILES
CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O1)OC)O)O
InChI
InChI=1S/C15H12O5/c1-7-3-10(17)14-11(18)5-8-4-9(16)6-12(19-2)13(8)15(14)20-7/h3-6,17-18H,1-2H3
InChIKey
NSAPXJZXVFHIHJ-UHFFFAOYSA-N
Synonyms
TMC-256C1; CHEMBL454794; SCHEMBL15060672; TMC 256C1; BDBM50242177; 5,8-dihydroxy-10-methoxy-2-methyl-benzo[h]chromen-4-one; 5,8-dihydroxy-10-methoxy-2-methyl-4H-benzo[h]chromen-4-one; 5,8-dihydroxy-10-methoxy-2-propyl-4H-benzo[h]chromen-4-one
CAS NA
PubChem CID 135418331
ChEMBL ID CHEMBL454794
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

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: 272.25 ALogp: 0.7
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.869 MDCK Permeability: 0.00000843
Pgp-inhibitor: 0.002 Pgp-substrate: 0.698
Human Intestinal Absorption (HIA): 0.029 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.016 Plasma Protein Binding (PPB): 86.75%
Volume Distribution (VD): 0.79 Fu: 12.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.976 CYP1A2-substrate: 0.963
CYP2C19-inhibitor: 0.163 CYP2C19-substrate: 0.096
CYP2C9-inhibitor: 0.536 CYP2C9-substrate: 0.864
CYP2D6-inhibitor: 0.628 CYP2D6-substrate: 0.574
CYP3A4-inhibitor: 0.252 CYP3A4-substrate: 0.172

ADMET: Excretion

Clearance (CL): 9.957 Half-life (T1/2): 0.743

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.08
Drug-inuced Liver Injury (DILI): 0.96 AMES Toxicity: 0.653
Rat Oral Acute Toxicity: 0.11 Maximum Recommended Daily Dose: 0.912
Skin Sensitization: 0.873 Carcinogencity: 0.09
Eye Corrosion: 0.052 Eye Irritation: 0.936
Respiratory Toxicity: 0.528
*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
ENC001770 0.662 D06GCK 0.363
ENC003794 0.518 D07MGA 0.349
ENC002523 0.507 D04AIT 0.345
ENC000962 0.507 D0FA2O 0.342
ENC006014 0.500 D0G4KG 0.333
ENC002113 0.477 D0K8KX 0.322
ENC001631 0.474 D0AZ8C 0.264
ENC005649 0.474 D08SKH 0.263
ENC005191 0.467 D0E9CD 0.250
ENC001653 0.467 D0D4HN 0.250
*Note: the compound similarity was calculated by RDKIT.