Natural Product: ENC000821

NPs Basic Information

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Name
Pummerer's ketone
Molecular Formula C14H14O2
IUPAC Name*
8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-one
SMILES
CC1=CC2=C(C=C1)OC3C2(C=CC(=O)C3)C
InChI
InChI=1S/C14H14O2/c1-9-3-4-12-11(7-9)14(2)6-5-10(15)8-13(14)16-12/h3-7,13H,8H2,1-2H3
InChIKey
RGTPQXAKJODXMX-UHFFFAOYSA-N
Synonyms
Pummerer's ketone; 546-24-7; 8,9b-Dimethyl-4a,9b-dihydrodibenzo[b,d]furan-3(4H)-one; Pummerer//'s ketone; 8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-one; 3(4H)-Dibenzofuranone, 4a,9b-dihydro-8,9b-dimethyl-; NSC169999; NSC 169999; SCHEMBL11881321; DTXSID90969854; AKOS000280155; NSC-169999; 3(4H)-Dibenzofuranone,9b-dihydro-8,9b-dimethyl-; AA-516/30011016; 4a,9b-dihydro-8,9b-dimethyl-3(4h)-dibenzofuranone; 8,9b-Dimethyl-4a,9b-dihydrodibenzo[b,d]furan-3(4H)-one #
CAS 546-24-7
PubChem CID 99055
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Coumarans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Coumarans

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: 214.26 ALogp: 2.7
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.662

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.697 MDCK Permeability: 0.00002530
Pgp-inhibitor: 0.676 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.165 Plasma Protein Binding (PPB): 91.64%
Volume Distribution (VD): 0.486 Fu: 7.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.848 CYP1A2-substrate: 0.609
CYP2C19-inhibitor: 0.883 CYP2C19-substrate: 0.852
CYP2C9-inhibitor: 0.385 CYP2C9-substrate: 0.572
CYP2D6-inhibitor: 0.875 CYP2D6-substrate: 0.71
CYP3A4-inhibitor: 0.745 CYP3A4-substrate: 0.712

ADMET: Excretion

Clearance (CL): 12.499 Half-life (T1/2): 0.569

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.282
Drug-inuced Liver Injury (DILI): 0.102 AMES Toxicity: 0.039
Rat Oral Acute Toxicity: 0.168 Maximum Recommended Daily Dose: 0.898
Skin Sensitization: 0.903 Carcinogencity: 0.914
Eye Corrosion: 0.028 Eye Irritation: 0.662
Respiratory Toxicity: 0.93
*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
ENC001355 0.418 D06GIP 0.254
ENC001626 0.323 D0K7LU 0.253
ENC001823 0.303 D06XWB 0.250
ENC000392 0.295 D0S5CH 0.250
ENC004792 0.295 D07MGA 0.247
ENC002065 0.294 D08EOD 0.246
ENC002342 0.292 D0J6WW 0.238
ENC000552 0.286 D0L1WV 0.237
ENC002975 0.286 D06BYV 0.235
ENC000649 0.286 D0D2VS 0.233
*Note: the compound similarity was calculated by RDKIT.