Natural Product: ENC001956

NPs Basic Information

Download MOL File
Name
palmarumycin CP2
Molecular Formula C20H14O4
IUPAC Name*
8-hydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
SMILES
C1CC2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2
InChI
InChI=1S/C20H14O4/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/h1-9,21H,10-11H2
InChIKey
BGMMZNMDIABGHL-UHFFFAOYSA-N
Synonyms
palmarumycin CP2; CHEMBL511169; SCHEMBL10000180; 8-hydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CAS NA
PubChem CID 9995992
ChEMBL ID CHEMBL511169
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 318.3 ALogp: 4.4
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: 0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.924 MDCK Permeability: 0.00001880
Pgp-inhibitor: 0.052 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.04

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.465 Plasma Protein Binding (PPB): 97.67%
Volume Distribution (VD): 0.621 Fu: 1.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.952 CYP1A2-substrate: 0.264
CYP2C19-inhibitor: 0.945 CYP2C19-substrate: 0.088
CYP2C9-inhibitor: 0.912 CYP2C9-substrate: 0.934
CYP2D6-inhibitor: 0.793 CYP2D6-substrate: 0.349
CYP3A4-inhibitor: 0.853 CYP3A4-substrate: 0.263

ADMET: Excretion

Clearance (CL): 5.29 Half-life (T1/2): 0.521

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.336
Drug-inuced Liver Injury (DILI): 0.937 AMES Toxicity: 0.959
Rat Oral Acute Toxicity: 0.707 Maximum Recommended Daily Dose: 0.069
Skin Sensitization: 0.671 Carcinogencity: 0.951
Eye Corrosion: 0.003 Eye Irritation: 0.869
Respiratory Toxicity: 0.702
*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
ENC002530 0.753 D06TJJ 0.352
ENC003199 0.753 D08CCE 0.287
ENC005582 0.707 D05VLS 0.269
ENC001112 0.707 D0H8QL 0.267
ENC005583 0.682 D06ZEE 0.263
ENC005524 0.682 D0QV5T 0.262
ENC000996 0.667 D0Q5UQ 0.261
ENC005548 0.655 D02TJS 0.259
ENC003201 0.602 D0L6DA 0.257
ENC002038 0.565 D0O6IZ 0.255
*Note: the compound similarity was calculated by RDKIT.