Natural Product: ENC000996

NPs Basic Information

Download MOL File
Name
Palmarumycin CP(1)
Molecular Formula C20H12O4
IUPAC Name*
8'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
SMILES
C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5O)OC3=CC=C2
InChI
InChI=1S/C20H12O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-11,21H
InChIKey
LVOXAJYEGVDSQA-UHFFFAOYSA-N
Synonyms
Palmarumycin CP(1); Palmarumycin CP1; 159933-90-1; CHEMBL88230; SCHEMBL17250054; DTXSID80166774; BDBM50218814; EN300-26619641; 5-hydroxy-4H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0,5,13]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one; 8'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
CAS 159933-90-1
PubChem CID 196959
ChEMBL ID CHEMBL88230
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthalenes

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: 316.3 ALogp: 4.6
HBD: 1 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 5
Heavy Atoms: 24 QED Weighted: 0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.914 MDCK Permeability: 0.00002100
Pgp-inhibitor: 0.008 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.751

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.209 Plasma Protein Binding (PPB): 99.05%
Volume Distribution (VD): 0.541 Fu: 1.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.96 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.962 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.931 CYP2C9-substrate: 0.933
CYP2D6-inhibitor: 0.958 CYP2D6-substrate: 0.123
CYP3A4-inhibitor: 0.863 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 2.385 Half-life (T1/2): 0.715

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.68
Drug-inuced Liver Injury (DILI): 0.913 AMES Toxicity: 0.976
Rat Oral Acute Toxicity: 0.866 Maximum Recommended Daily Dose: 0.736
Skin Sensitization: 0.879 Carcinogencity: 0.961
Eye Corrosion: 0.003 Eye Irritation: 0.939
Respiratory Toxicity: 0.857
*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
ENC001956 0.667 D06TJJ 0.365
ENC003201 0.602 D08CCE 0.287
ENC001112 0.573 D0Q5UQ 0.282
ENC005582 0.573 D02NTO 0.279
ENC005548 0.562 D0B4DC 0.266
ENC003746 0.554 D03YGR 0.263
ENC005583 0.554 D0QV5T 0.262
ENC005524 0.554 D00HPK 0.262
ENC002530 0.543 D02TJS 0.259
ENC003199 0.543 D0L6DA 0.257
*Note: the compound similarity was calculated by RDKIT.