Natural Product: ENC002531

NPs Basic Information

Download MOL File
Name
Palmarumycin CP18
Molecular Formula C20H14O5
IUPAC Name*
(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-6,7-dihydro-5H-naphthalene]-1',4'-dione
SMILES
C1CC2(C3=C([C@H]1O)C(=O)C=CC3=O)OC4=CC=CC5=C4C(=CC=C5)O2
InChI
InChI=1S/C20H14O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-8,13,22H,9-10H2/t13-/m0/s1
InChIKey
QRNNOWVUVIEQSM-ZDUSSCGKSA-N
Synonyms
Palmarumycin CP18; CHEMBL457642; (5'S)-5'-Hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-6,7-dihydro-5H-naphthalene]-1',4'-dione
CAS NA
PubChem CID 25147587
ChEMBL ID CHEMBL457642
*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: 334.3 ALogp: 2.1
HBD: 1 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 5
Heavy Atoms: 25 QED Weighted: 0.749

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.909 MDCK Permeability: 0.00001990
Pgp-inhibitor: 0.015 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.029
30% Bioavailability (F30%): 0.106

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.067 Plasma Protein Binding (PPB): 97.94%
Volume Distribution (VD): 0.586 Fu: 1.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.933 CYP1A2-substrate: 0.2
CYP2C19-inhibitor: 0.901 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.884 CYP2C9-substrate: 0.929
CYP2D6-inhibitor: 0.832 CYP2D6-substrate: 0.405
CYP3A4-inhibitor: 0.715 CYP3A4-substrate: 0.221

ADMET: Excretion

Clearance (CL): 6.956 Half-life (T1/2): 0.777

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.253
Drug-inuced Liver Injury (DILI): 0.953 AMES Toxicity: 0.942
Rat Oral Acute Toxicity: 0.882 Maximum Recommended Daily Dose: 0.071
Skin Sensitization: 0.908 Carcinogencity: 0.943
Eye Corrosion: 0.003 Eye Irritation: 0.893
Respiratory Toxicity: 0.841
*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
ENC005582 0.596 D06ZEE 0.281
ENC001112 0.596 D06TJJ 0.274
ENC001956 0.543 D08CCE 0.269
ENC001972 0.532 D05MQK 0.258
ENC003199 0.532 D02TJS 0.254
ENC002530 0.532 D09WKB 0.248
ENC003290 0.527 D08FTG 0.247
ENC005583 0.526 D09LDR 0.240
ENC005524 0.526 D00JRA 0.238
ENC002537 0.516 D0O6IZ 0.237
*Note: the compound similarity was calculated by RDKIT.